Structure info
Layer group pmmn
Layer group number 46
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.135
Heat of formation [eV/atom] -0.701
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.246
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.528 -0.000 0.000 Yes
2 0.000 11.659 0.000 Yes
3 -0.000 0.000 35.221 No
Lengths [Å] 3.528 11.659 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 Zr2S10
Stoichiometry AB5
Number of atoms 12
Unit cell area [Å2] 41.128
Thickness [Å] 5.290

Zr2S10 (2ZrS5-1)
Heat of formation [eV/atom] -0.70
Energy above convex hull [eV/atom] 0.13
Monolayers from C2DB
ZrS2 (1ZrS2-1) -1.59 eV/atom
Zr2S4 (2ZrS2-1) -1.52 eV/atom
Zr2S4 (2ZrS2-2) -1.40 eV/atom
ZrS2 (1ZrS2-2) -1.40 eV/atom
ZrS2 (1ZrS2-3) -1.28 eV/atom
Zr2S6 (2ZrS3-1) -1.25 eV/atom
S2Zr3 (1S2Zr3-1) -1.24 eV/atom
S2Zr2 (2SZr-1) -1.15 eV/atom
S2Zr2 (2SZr-2) -1.03 eV/atom
S2Zr2 (2SZr-3) -0.96 eV/atom
S2Zr2 (2SZr-4) -0.93 eV/atom
S2Zr2 (2SZr-5) -0.91 eV/atom
Zr2S10, (2ZrS5-1) -0.70 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
S2Zr -1.58 eV/atom
SZr -1.41 eV/atom
S6Zr2 -1.25 eV/atom
S4Zr6 -1.22 eV/atom
S48 0.00 eV/atom
Zr2 0.00 eV/atom

Key values [eV]
Band gap (PBE) 0.246
Direct band gap (PBE) 0.246
Valence band maximum wrt. vacuum (PBE) -5.813
Conduction band minimum wrt. vacuum (PBE) -5.567
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.01 m0
Max eff. mass 0.03 m0
DOS eff. mass 0.02 m0
Crystal coordinates [0.058, 0.000]
Warping parameter -0.027
Barrier height > 278.9 meV
Distance to barrier > 0.0237 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.01 m0
Max eff. mass 0.03 m0
DOS eff. mass 0.02 m0
Crystal coordinates [0.058, 0.000]
Warping parameter 0.027
Barrier height > 298.6 meV
Distance to barrier > 0.0237 Å-1

Miscellaneous details
Unique ID 2ZrS5-1
Number of atoms 12
Number of species 2
Formula Zr2S10
Reduced formula ZrS5
Stoichiometry AB5
Unit cell area [Å2] 41.128
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB5/ZrS5/Zr2S10-4651b63c7e87
Old uid Zr2S10-5b5dfa6f998a
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] 5.290
Miscellaneous details
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.246
Direct band gap (PBE) [eV] 0.246
gap_dir_nosoc 0.242
Vacuum level [eV] 1.942
Fermi level wrt. vacuum (PBE) [eV] -5.690
Valence band maximum wrt. vacuum (PBE) [eV] -5.813
Conduction band minimum wrt. vacuum (PBE) [eV] -5.567
Dynamically stable Unknown
Energy [eV] -63.997
Magnetic No
Total magnetic moment [μB] 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] 0.135
Heat of formation [eV/atom] -0.701