Overview: NbSe₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
COD id of parent bulk structure	COD 1538603
ICSD id of parent bulk structure	ICSD 645379

Stability
Energy above convex hull [eV/atom]	0.033
Heat of formation [eV/atom]	-0.845
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.481	0.000	0.000	Yes
2	-1.741	3.015	0.000	Yes
3	-0.000	0.000	18.366	No

Lengths [Å]	3.481	3.481	18.366
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	NbSe2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	10.496
Thickness [Å]	3.338

Stability

Convex hull

NbSe2 (1NbSe2-2)
Heat of formation [eV/atom]	-0.85
Energy above convex hull [eV/atom]	0.03

Monolayers from C2DB
Nb7Se12 (1Nb7Se12-1)	-0.90 eV/atom
Nb8Se12 (4Nb2Se3-1)	-0.88 eV/atom
NbSe2 (1NbSe2-1)	-0.88 eV/atom
Nb4Se6 (2Nb2Se3-1)	-0.87 eV/atom
Nb7Se12 (1Nb7Se12-2)	-0.85 eV/atom
NbSe2, (1NbSe2-2)	-0.85 eV/atom
Nb9Se12 (3Nb3Se4-1)	-0.82 eV/atom
Nb8Se12 (4Nb2Se3-2)	-0.80 eV/atom
Nb9Se12 (3Nb3Se4-2)	-0.75 eV/atom
Nb4Se12 (4NbSe3-1)	-0.70 eV/atom
Nb2Se6 (2NbSe3-1)	-0.67 eV/atom
Se2Nb4 (2SeNb2-1)	-0.55 eV/atom
Nb2Se2 (2NbSe-1)	-0.53 eV/atom
Nb2Se2 (2NbSe-2)	-0.51 eV/atom
Nb2Se2 (2NbSe-3)	-0.46 eV/atom
NbSe2 (1NbSe2-3)	-0.44 eV/atom
Nb2Se2 (2NbSe-4)	-0.25 eV/atom
Nb2Se2 (2NbSe-5)	-0.23 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Se2 (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
Nb6Se8	-0.91 eV/atom
Nb4Se8	-0.88 eV/atom
Nb6Se18	-0.69 eV/atom
Nb8Se4	-0.55 eV/atom
Nb4Se18	-0.54 eV/atom
Nb	0.00 eV/atom
Se3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	71.67	12.89	-0.02
yy	12.41	71.49	-0.02
xy	0.00	0.00	58.90

Stiffness tensor eigenvalues
Eigenvalue 0	58.90 N/m
Eigenvalue 1	58.94 N/m
Eigenvalue 2	84.23 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-4.902

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Nb	1.43
1	Se	-0.72
2	Se	-0.72

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	26.587
Interband polarizability (y) [Å]	26.587
Interband polarizability (z) [Å]	0.407
Plasma frequency (x) [eV Å0.5]	7.865
Plasma frequency (y) [eV Å0.5]	7.865

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	145.9	2
Mode 3	168.5	2
Mode 4	211.5	1
Mode 5	305.6	1

Miscellaneous

Miscellaneous details
Unique ID	1NbSe2-2
Number of atoms	3
Number of species	2
Formula	NbSe2
Reduced formula	NbSe2
Stoichiometry	AB2
Unit cell area [Å2]	10.496
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbSe2/NbSe2-7c30b3de2c08
Old uid	NbSe2-7c30b3de2c08
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.338
Structure origin	original03-18
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	4.265
Fermi level wrt. vacuum (PBE) [eV]	-4.902
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	26.587
Interband polarizability (y) [Å]	26.587
Interband polarizability (z) [Å]	0.407
Plasma frequency (x) [eV Å0.5]	7.865
Plasma frequency (y) [eV Å0.5]	7.865
Energy [eV]	-19.828
ICSD id of parent bulk structure	ICSD 645379
COD id of parent bulk structure	COD 1538603
Magnetic	No
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]	0.033
Heat of formation [eV/atom]	-0.845