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K2BeS4

Alexandria ALEX

Alex-ID: agm096420192 · Space group: P1 (#1)

Basic Information

Formula
K2BeS4
Alex-ID
agm096420192
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.79
ų
Cell a
5.4189
Å
Cell b
4.6236
Å
Cell c
8.0373
Å
α angle
92.81
°
β angle
102.02
°
γ angle
81.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BeS4
K
2.00 · 28.6%
Be
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-1.0916
eV/atom
Corrected total energy
-30.0816
eV
Raw total energy
-27.4277
eV

Electronic Structure

Indirect band gap
1.5172
eV
Direct band gap
1.6254
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_134_spg38

Decomposition

K2S3 BeS

Computed at

2025-04-10 14:36:36

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096420192).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm096420192
data_agm096420192
_cell_length_a     5.41889
_cell_length_b     4.62364
_cell_length_c     8.03728
_cell_angle_alpha  92.81279
_cell_angle_beta   102.01517
_cell_angle_gamma  81.55411
_cell_volume       194.79111
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.79126 0.02276 0.16678 1.00000
  K2 K 0.40833 0.95795 0.58223 1.00000
  Be1 Be 0.07767 0.51864 0.89300 1.00000
  S1 S 0.34387 0.58809 0.08817 1.00000
  S2 S 0.95352 0.50257 0.64312 1.00000
  S3 S 0.20578 0.46863 0.29949 1.00000
  S4 S 0.71956 0.44137 0.82721 1.00000
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