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Cs3(BeS2)2

Alexandria ALEX

Alex-ID: agm003340974 · Space group: Imma (#74)

Basic Information

Formula
Cs3(BeS2)2
Alex-ID
agm003340974
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
562.69
ų
Cell a
6.5836
Å
Cell b
10.3805
Å
Cell c
10.3805
Å
α angle
58.23
°
β angle
108.33
°
γ angle
108.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(BeS2)2
Cs
6.00 · 33.3%
Be
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-1.2565
eV/atom
Corrected total energy
-75.6800
eV
Raw total energy
-70.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
6.2500
Total magnetisation
0.7508
μB

Additional Information

Prototype ID

A2B3C4_15_spg74

Decomposition

Cs2BeS2 BeS CsS

Computed at

2022-02-01 22:36:59.017695

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: agm003340974).

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 agm003340974
data_agm003340974
_cell_length_a     6.58357
_cell_length_b     10.38054
_cell_length_c     10.38054
_cell_angle_alpha  58.22945
_cell_angle_beta   108.33014
_cell_angle_gamma  108.33015
_cell_volume       562.68794
_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
  Cs1 Cs 0.90245 0.99804 0.30479 1.00000
  Cs2 Cs 0.59755 0.69521 0.00196 1.00000
  Cs3 Cs 0.09755 0.00196 0.69521 1.00000
  Cs4 Cs 0.40245 0.30479 0.99804 1.00000
  Cs5 Cs 0.25000 0.62080 0.37920 1.00000
  Cs6 Cs 0.75000 0.37920 0.62080 1.00000
  Be1 Be 0.53245 0.15206 0.41128 1.00000
  Be2 Be 0.96755 0.58872 0.84794 1.00000
  Be3 Be 0.46755 0.84794 0.58872 1.00000
  Be4 Be 0.03245 0.41128 0.15206 1.00000
  S1 S 0.41321 0.97810 0.34621 1.00000
  S2 S 0.08679 0.65379 0.02190 1.00000
  S3 S 0.58679 0.02190 0.65379 1.00000
  S4 S 0.91321 0.34621 0.97810 1.00000
  S5 S 0.32579 0.32553 0.32477 1.00000
  S6 S 0.17421 0.67523 0.67447 1.00000
  S7 S 0.67421 0.67447 0.67523 1.00000
  S8 S 0.82579 0.32477 0.32553 1.00000
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