Structure info
Layer group p6/mmm
Layer group number 80
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 23448
Stability
Energy above convex hull [eV/atom] 0.261
Heat of formation [eV/atom] 0.261
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.309 -0.000 0.000 Yes
2 -2.155 3.732 0.000 Yes
3 0.000 -0.000 30.000 No
Lengths [Å] 4.309 4.309 30.000
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 80
Layer group p6/mmm
Space group number (bulk in AA-stacking) 191
Space group (bulk in AA-stacking) P6/mmm
Point group 6/mmm
Inversion symmetry Yes
Structure data
Formula K
Stoichiometry A
Number of atoms 1
Unit cell area [Å2] 16.080
Thickness [Å] 0.000

K (1K-1)
Heat of formation [eV/atom] 0.26
Energy above convex hull [eV/atom] 0.26
Monolayers from C2DB
K, (1K-1) 0.26 eV/atom
Bulk crystals from OQMD123
K4 0.00 eV/atom

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -2.398
DOS BZ

A/1K/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 K 0.00

Miscellaneous details
Unique ID 1K-1
Number of atoms 1
Number of species 1
Formula K
Reduced formula K
Stoichiometry A
Unit cell area [Å2] 16.080
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/3el/K3Sn3S6
Old uid K-93decca00bc8
Space group (bulk in AA-stacking) P6/mmm
Space group number (bulk in AA-stacking) 191
Point group 6/mmm
Inversion symmetry Yes
Layer group number 80
Layer group p6/mmm
2D Bravais type Hexagonal (hp)
Thickness [Å] 0.000
Miscellaneous details
Structure origin exfoliated02-21
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 0.577
Fermi level wrt. vacuum (PBE) [eV] -2.398
Dynamically stable Unknown
Energy [eV] -0.958
ICSD id of parent bulk structure ICSD 23448
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] 0.261
Heat of formation [eV/atom] 0.261