Atoms: Nb₄S₁₂

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	exfoliated02-21
ICSD id of parent bulk structure	ICSD 656322

Stability
Energy above convex hull [eV/atom]	0.002
Heat of formation [eV/atom]	-0.820
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.376
Band gap (HSE06) [eV]	1.030

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.023	0.000	0.000	Yes
2	0.000	6.772	0.000	Yes
3	-0.000	-0.000	36.245	No

Lengths [Å]	5.023	6.772	36.245
Angles [°]	90.000	90.000	89.994

Convex hull

Nb4S12 (4NbS3-2)
Heat of formation [eV/atom]	-0.82
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Nb7S12, (1Nb7S12-1)	-1.17 eV/atom
Nb8S12, (4Nb2S3-1)	-1.17 eV/atom
Nb9S12, (3Nb3S4-1)	-1.13 eV/atom
Nb7S12, (1Nb7S12-2)	-1.10 eV/atom
NbS2, (1NbS2-1)	-1.08 eV/atom
Nb4S6, (2Nb2S3-1)	-1.05 eV/atom
NbS2, (1NbS2-2)	-1.05 eV/atom
Nb8S12, (4Nb2S3-2)	-1.05 eV/atom
Nb4S12, (4NbS3-1)	-0.82 eV/atom
Nb4S12, (4NbS3-2)	-0.82 eV/atom
Nb2S6, (2NbS3-1)	-0.80 eV/atom
Nb2S2, (2NbS-1)	-0.77 eV/atom
Nb2S2, (2NbS-2)	-0.72 eV/atom
S2Nb4, (2SNb2-1)	-0.69 eV/atom
NbS2, (1NbS2-3)	-0.68 eV/atom
Nb2S2, (2NbS-3)	-0.64 eV/atom
Nb2S2, (2NbS-4)	-0.57 eV/atom
Nb2S2, (2NbS-5)	-0.49 eV/atom
Nb2S2, (2NbS-6)	-0.47 eV/atom
S2, (2S-1)	0.45 eV/atom
S2, (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Nb6S8	-1.18 eV/atom
NbS2	-1.08 eV/atom
Nb4S12	-0.81 eV/atom
Nb21S8	-0.61 eV/atom
Nb	0.00 eV/atom
S48	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	108.89	11.60	0.15
yy	13.21	146.65	0.30
xy	0.02	-0.01	56.55

Stiffness tensor eigenvalues
Eigenvalue 0	56.55 N/m
Eigenvalue 1	105.19 N/m
Eigenvalue 2	150.35 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	2.43 m0
Max eff. mass	4.65 m0
DOS eff. mass	3.36 m0
Crystal coordinates	[0.304, -0.499]
Warping parameter	-0.002
Barrier height	> 7.1 meV
Distance to barrier	> 0.0166 Å-1

Property (CBM)	Value
Min eff. mass	0.24 m0
Max eff. mass	0.58 m0
DOS eff. mass	0.37 m0
Crystal coordinates	[0.456, 0.000]
Warping parameter	0.002
Barrier height	41.6 meV
Distance to barrier	0.013 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.03
KVP: Direct band gap (HSE06) [eV]	1.27
Valence band maximum wrt. vacuum level (HSE06)	-5.08 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.05 eV

Born charges

ZNbij	ux	uy	uz
Px	2.13	0.01	-0.01
Py	0.01	2.37	-0.07
Pz	-0.00	0.01	0.11

ZNbij	ux	uy	uz
Px	2.29	-0.01	-0.00
Py	-0.01	1.57	0.11
Pz	-0.00	-0.00	0.09

ZSij	ux	uy	uz
Px	-1.88	0.00	0.00
Py	0.01	0.10	-0.13
Pz	0.00	-0.00	-0.06

ZSij	ux	uy	uz
Px	-1.81	-0.00	-0.00
Py	-0.00	-0.91	0.06
Pz	0.00	-0.00	-0.10

ZSij	ux	uy	uz
Px	-0.19	-0.03	-0.43
Py	-0.33	-0.59	-0.00
Pz	-0.24	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.18	0.02	-0.15
Py	0.13	-0.98	0.01
Pz	-0.18	-0.01	-0.01

ZSij	ux	uy	uz
Px	-0.19	0.03	0.44
Py	0.33	-0.57	-0.00
Pz	0.24	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.17	-0.01	0.14
Py	-0.13	-0.99	0.01
Pz	0.18	-0.01	-0.02

ZNbij	ux	uy	uz
Px	2.13	0.01	-0.01
Py	0.01	2.37	-0.07
Pz	-0.00	0.01	0.11

ZNbij	ux	uy	uz
Px	2.29	-0.01	-0.00
Py	-0.01	1.57	0.11
Pz	-0.00	-0.00	0.09

ZSij	ux	uy	uz
Px	-1.88	0.00	0.00
Py	0.01	0.10	-0.13
Pz	0.00	-0.00	-0.06

ZSij	ux	uy	uz
Px	-1.81	-0.00	-0.00
Py	-0.00	-0.91	0.06
Pz	0.00	-0.00	-0.10

ZSij	ux	uy	uz
Px	-0.19	-0.03	-0.43
Py	-0.33	-0.59	-0.00
Pz	-0.24	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.18	0.02	-0.15
Py	0.13	-0.98	0.01
Pz	-0.18	-0.01	-0.01

ZSij	ux	uy	uz
Px	-0.19	0.03	0.44
Py	0.33	-0.57	-0.00
Pz	0.24	0.00	-0.01

ZSij	ux	uy	uz
Px	-0.17	-0.01	0.14
Py	-0.13	-0.99	0.01
Pz	0.18	-0.01	-0.02

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	7.101
Static interband polarizability at (y) [Å]	7.816
Static interband polarizability at (z) [Å]	0.582

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	1.16
Phonons only (y)	0.56
Phonons only (z)	0.01
Total (phonons + electrons) (x)	8.26
Total (phonons + electrons) (y)	8.37
Total (phonons + electrons) (z)	0.59

Bader charges

#	Chemical symbol	Charges [|e|]
0	Nb	1.64
1	Nb	1.64
2	Nb	1.63
3	Nb	1.63
4	S	-0.90
5	S	-0.90
6	S	-0.91
7	S	-0.90
8	S	-0.38
9	S	-0.40
10	S	-0.38
11	S	-0.34
12	S	-0.37
13	S	-0.34
14	S	-0.34
15	S	-0.38

Miscellaneous

Miscellaneous details
Unique ID	4NbS3-2
Number of atoms	16
Number of species	2
Formula	Nb4S12
Reduced formula	NbS3
Stoichiometry	AB3
Unit cell area [Å2]	34.014
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Nb4S12
Magnetic state	NM
Spin axis	z
Old uid	Nb4S12-9f0525eaf527
Inversion symmetry	Yes
Layer group	p2_1/m11
Layer group number	15
Structure origin	exfoliated02-21
Band gap [eV]	0.376
gap_dir	0.686
gap_dir_nosoc	0.684
Vacuum level [eV]	3.051
Fermi level [eV]	-1.638

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.030
gap_dir_hse	1.267
vbm_hse	-2.029
cbm_hse	-0.999
Static interband polarizability at (x) [Å]	7.101
Static interband polarizability at (y) [Å]	7.816
Static interband polarizability at (z) [Å]	0.582
Static polarizability (phonons) (x) [Å]	1.159
Static polarizability (phonons + electrons) (x) [Å]	8.260
Static polarizability (phonons) (y) [Å]	0.558
Static polarizability (phonons + electrons) (y) [Å]	8.375
Static polarizability (phonons) (z) [Å]	0.005
Static polarizability (phonons + electrons) (z) [Å]	0.587
Energy [eV]	-103.369
ICSD id of parent bulk structure	ICSD 656322
Energy above convex hull [eV/atom]	0.002
Heat of formation [eV/atom]	-0.820