2ZrSe5-1

Overview: Zr₂Se₁₀ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.727
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.304
Band gap (HSE06) [eV]	0.243

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.728	0.000	0.000	Yes
2	0.000	12.470	0.000	Yes
3	0.000	0.000	35.221	No

Lengths [Å]	3.728	12.470	35.221
Angles [°]	90.000	90.000	90.000

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Zr₂Se₁₀
Stoichiometry	AB₅
Number of atoms	12
Unit cell area [Å²]	46.482
Thickness [Å]	5.321

Zr₂Se₁₀ (2ZrSe5-1)
Heat of formation [eV/atom]	-0.73
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Zr₇Se₁₂ (1Zr7Se12-1)	-1.38 eV/atom
ZrSe₂ (1ZrSe2-1)	-1.37 eV/atom
Zr₈Se₁₂ (4Zr2Se3-1)	-1.35 eV/atom
Zr₉Se₁₂ (3Zr3Se4-1)	-1.30 eV/atom
Zr₂Se₄ (2ZrSe2-1)	-1.29 eV/atom
ZrSe₂ (1ZrSe2-2)	-1.22 eV/atom
Zr₂Se₆ (2ZrSe3-1)	-1.08 eV/atom
Se₂Zr₃ (1Se2Zr3-1)	-1.07 eV/atom
ZrSe₂ (1ZrSe2-3)	-1.05 eV/atom
Se₂Zr₂ (2SeZr-1)	-0.91 eV/atom
Se₂Zr₂ (2SeZr-2)	-0.85 eV/atom
Se₂Zr₂ (2SeZr-3)	-0.83 eV/atom
Zr₂Se₁₀, (2ZrSe5-1)	-0.73 eV/atom
Se₂Zr₂ (2SeZr-4)	-0.73 eV/atom
Se₂Zr₂ (2SeZr-5)	-0.70 eV/atom
Se₂ (2Se-1)	0.21 eV/atom
Se₂ (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
Se₂Zr	-1.37 eV/atom
Se₆Zr₂	-1.08 eV/atom
Se₁₂Zr₂₄	-0.96 eV/atom
Se₃	0.00 eV/atom
Zr₂	0.00 eV/atom

Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB [eV]	xx	yy	xy
Γ	-10.42	-1.52	0.00
X	1.24	1.47	-0.00
S	0.60	-3.97	0.00
Y	-7.93	-0.49	-0.00
k_VBM	-6.43	-0.74	-0.00

	xx	yy	xy
Band gap [eV]	-3.87	-1.55	0.00

D_CB [eV]	xx	yy	xy
Γ	-7.01	-3.31	0.00
X	-1.71	-6.41	-0.00
S	-0.16	-4.54	0.00
Y	1.22	-1.94	-0.00
k_CBM	-10.31	-2.29	0.00

C_ij (N/m)	xx	yy	xy
xx	77.08	15.91	0.00
yy	16.74	50.79	0.00
xy	0.00	0.00	49.68

Stiffness tensor eigenvalues
Eigenvalue 0	42.98 N/m
Eigenvalue 1	49.68 N/m
Eigenvalue 2	84.89 N/m

Key values [eV]
Band gap (PBE)	0.304
Direct band gap (PBE)	0.304
Valence band maximum wrt. vacuum (PBE)	-5.173
Conduction band minimum wrt. vacuum (PBE)	-4.869

Key values [eV]
Band gap (HSE06)	0.243
Direct band gap (HSE06)	0.243
Valence band maximum wrt. vacuum (HSE06)	-5.117
Conduction band minimum wrt. vacuum (HSE06)	-4.874

Property (VBM)	Value
Min eff. mass	0.02 m₀
Max eff. mass	0.07 m₀
DOS eff. mass	0.04 m₀
Crystal coordinates	[0.036, 0.000]
Warping parameter	-0.009
Barrier height	135.2 meV
Distance to barrier	0.0125 Å^-1

Property (CBM)	Value
Min eff. mass	0.02 m₀
Max eff. mass	0.09 m₀
DOS eff. mass	0.05 m₀
Crystal coordinates	[0.036, 0.000]
Warping parameter	0.010
Barrier height	> 141.1 meV
Distance to barrier	> 0.0225 Å^-1

Z^Zr_ij	u_x	u_y	u_z
P_x	4.65	-0.00	-3.64
P_y	0.00	60.41	-0.00
P_z	-0.00	0.00	0.46

Z^Se_ij	u_x	u_y	u_z
P_x	6.16	0.00	-13.02
P_y	29.69	-68.24	-0.00
P_z	0.00	0.00	-0.23

Z^Se_ij	u_x	u_y	u_z
P_x	-54.53	-0.00	-0.00
P_y	-0.00	59.64	59.16
P_z	-0.00	-0.20	-0.07

Z^Se_ij	u_x	u_y	u_z
P_x	-54.53	-0.00	-0.00
P_y	-0.00	59.64	59.16
P_z	-0.00	-0.20	-0.07

Z^Se_ij	u_x	u_y	u_z
P_x	56.18	0.00	-0.00
P_y	-0.00	63.05	-60.70
P_z	-0.00	-0.06	-0.04

Z^Se_ij	u_x	u_y	u_z
P_x	56.18	-0.00	0.00
P_y	-0.00	63.05	-60.70
P_z	-0.00	-0.06	-0.04

Z^Zr_ij	u_x	u_y	u_z
P_x	6.74	0.00	-8.74
P_y	0.00	60.41	-0.00
P_z	-0.00	-0.00	0.46

Z^Se_ij	u_x	u_y	u_z
P_x	-19.55	0.00	5.46
P_y	-0.00	-68.24	-0.00
P_z	0.00	-0.00	-0.23

Z^Se_ij	u_x	u_y	u_z
P_x	-54.53	-0.00	0.00
P_y	-0.00	59.64	-59.16
P_z	-0.00	0.20	-0.07

Z^Se_ij	u_x	u_y	u_z
P_x	-54.53	-0.00	0.00
P_y	-0.00	59.64	-59.16
P_z	-0.00	0.20	-0.07

Z^Se_ij	u_x	u_y	u_z
P_x	56.18	0.00	-0.00
P_y	-0.00	63.05	60.70
P_z	0.00	0.06	-0.04

Z^Se_ij	u_x	u_y	u_z
P_x	56.18	-0.00	-0.00
P_y	0.00	63.05	60.70
P_z	0.00	0.06	-0.04

Atom No.	Chemical symbol	Charges [\|e\|]
0	Zr	1.79
1	Zr	1.79
2	Se	-0.63
3	Se	-0.63
4	Se	-0.40
5	Se	-0.46
6	Se	-0.46
7	Se	-0.40
8	Se	-0.15
9	Se	-0.15
10	Se	-0.15
11	Se	-0.15

Miscellaneous details
Unique ID	2ZrSe5-1
Number of atoms	12
Number of species	2
Formula	Zr₂Se₁₀
Reduced formula	ZrSe₅
Stoichiometry	AB₅
Unit cell area [Å²]	46.482
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB5/ZrSe5/Zr2Se10-ece7ec10ddd9
Old uid	Zr2Se10-5bf5066c8e47
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	5.321
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	0.304
Direct band gap (PBE) [eV]	0.304

Miscellaneous details
gap_dir_nosoc	0.243
Vacuum level [eV]	2.003
Fermi level wrt. vacuum (PBE) [eV]	-5.021
Valence band maximum wrt. vacuum (PBE) [eV]	-5.173
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.869
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.243
Direct band gap (HSE06) [eV]	0.243
Fermi level wrt. vacuum (HSE) [eV]	-4.995
Valence band maximum wrt. vacuum (HSE06) [eV]	-5.117
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.874
Energy [eV]	-58.362
Magnetic	No
Total magnetic moment [μ_B]	0.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.727

Overview: Zr2Se10

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Deformation potentials

Stiffness tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Effective masses

Electronic properties

Born charges

Bader charges

Miscellaneous