Overview: Sn₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Mono/few-layer report(s)	10.1038/nmat4384

Stability
Energy above convex hull [eV/atom]	0.440
Heat of formation [eV/atom]	0.440
Dynamically stable	No

Basic properties
Magnetic	No
Topology	Z2=1
Band gap (PBE) [eV]	0.065
Band gap (HSE06) [eV]	0.082

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.671	0.000	0.000	Yes
2	-2.336	4.046	0.000	Yes
3	-0.000	0.000	15.200	No

Lengths [Å]	4.671	4.671	15.200
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	Sn2
Stoichiometry	A
Number of atoms	2
Unit cell area [Å2]	18.898
Thickness [Å]	0.847

Stability

Convex hull

Sn2 (2Sn-1)
Heat of formation [eV/atom]	0.44
Energy above convex hull [eV/atom]	0.44

Monolayers from C2DB
Sn4 (4Sn-1)	0.26 eV/atom
Sn2, (2Sn-1)	0.44 eV/atom

Bulk crystals from OQMD123
Sn2	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.04

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	28.56	11.40	-0.02
yy	11.15	28.32	0.01
xy	-0.00	0.00	17.83

Stiffness tensor eigenvalues
Eigenvalue 0	17.16 N/m
Eigenvalue 1	17.83 N/m
Eigenvalue 2	39.72 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.065
Direct band gap (PBE)	0.083
Valence band maximum wrt. vacuum (PBE)	-4.301
Conduction band minimum wrt. vacuum (PBE)	-4.237

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	0.082
Direct band gap (HSE06)	0.082
Valence band maximum wrt. vacuum (HSE06)	-4.357
Conduction band minimum wrt. vacuum (HSE06)	-4.275

Effective masses

Property (VBM)	Value
Min eff. mass	0.04 m0
Max eff. mass	0.04 m0
DOS eff. mass	0.04 m0
Crystal coordinates	[-0.000, -0.000]
Warping parameter	-0.000
Barrier height	> 341.2 meV
Distance to barrier	> 0.0206 Å-1

Property (CBM)	Value
Min eff. mass	0.03 m0
Max eff. mass	0.03 m0
DOS eff. mass	0.03 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 292.6 meV
Distance to barrier	> 0.0206 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Sn	-0.00
1	Sn	0.00

Berry phase spectrum

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	18.315
Interband polarizability (y) [Å]	18.315
Interband polarizability (z) [Å]	0.280
Plasma frequency (x) [eV Å0.5]	0.131
Plasma frequency (y) [eV Å0.5]	0.131

Optical absorption (BSE and RPA)

Miscellaneous

Miscellaneous details
Unique ID	2Sn-1
Number of atoms	2
Number of species	1
Formula	Sn2
Reduced formula	Sn
Stoichiometry	A
Unit cell area [Å2]	18.898
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/A/Sn/Sn2-3deec82af6d4
Old uid	Sn2-3deec82af6d4
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]	0.847
Structure origin	original03-18
Band gap (PBE) [eV]	0.065
Direct band gap (PBE) [eV]	0.083
gap_dir_nosoc	0.000
Vacuum level [eV]	2.136
Fermi level wrt. vacuum (PBE) [eV]	-4.269

Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV]	-4.301
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.237
minhessianeig	-0.041
Dynamically stable	No
Band gap (HSE06) [eV]	0.082
Direct band gap (HSE06) [eV]	0.082
Fermi level wrt. vacuum (HSE) [eV]	-4.316
Valence band maximum wrt. vacuum (HSE06) [eV]	-4.357
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.275
Interband polarizability (x) [Å]	18.315
Interband polarizability (y) [Å]	18.315
Interband polarizability (z) [Å]	0.280
Plasma frequency (x) [eV Å0.5]	0.131
Plasma frequency (y) [eV Å0.5]	0.131
Energy [eV]	-7.232
Mono/few-layer report(s)	10.1038/nmat4384
Magnetic	No
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Topology	Z2=1
Energy above convex hull [eV/atom]	0.440
Heat of formation [eV/atom]	0.440