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CsBeAs

Alexandria ALEX

Alex-ID: agm071243473 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CsBeAs
Alex-ID
agm071243473
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
746.06
ų
Cell a
6.3021
Å
Cell b
7.4152
Å
Cell c
15.9648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBeAs
Cs
8.00 · 33.3%
Be
8.00 · 33.3%
As
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.3659
eV/atom
Corrected total energy
-82.6388
eV
Raw total energy
-82.6388
eV

Electronic Structure

Indirect band gap
1.8648
eV
Direct band gap
2.0035
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14628_spg62

Decomposition

CsBeAs

Computed at

2024-11-14 08:14:44.233521

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: agm071243473).

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 agm071243473
data_agm071243473
_cell_length_a     6.30211
_cell_length_b     7.41523
_cell_length_c     15.96476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       746.05786
_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 0.75000 0.91207 0.58462 1.00000
  Cs2 Cs 0.25000 0.41207 0.91538 1.00000
  Cs3 Cs 0.25000 0.08793 0.41538 1.00000
  Cs4 Cs 0.75000 0.58793 0.08462 1.00000
  Cs5 Cs 0.75000 0.28671 0.76279 1.00000
  Cs6 Cs 0.25000 0.78671 0.73721 1.00000
  Cs7 Cs 0.75000 0.21329 0.26279 1.00000
  Cs8 Cs 0.25000 0.71329 0.23721 1.00000
  Be1 Be 0.57214 0.91341 0.93626 1.00000
  Be2 Be 0.42786 0.41341 0.56374 1.00000
  Be3 Be 0.07214 0.08659 0.06374 1.00000
  Be4 Be 0.92786 0.58659 0.43626 1.00000
  Be5 Be 0.42786 0.08659 0.06374 1.00000
  Be6 Be 0.57214 0.58659 0.43626 1.00000
  Be7 Be 0.07214 0.41341 0.56374 1.00000
  Be8 Be 0.92786 0.91341 0.93626 1.00000
  As1 As 0.75000 0.13534 0.00683 1.00000
  As2 As 0.25000 0.63534 0.49317 1.00000
  As3 As 0.25000 0.86466 0.99317 1.00000
  As4 As 0.75000 0.36466 0.50683 1.00000
  As5 As 0.25000 0.24622 0.15367 1.00000
  As6 As 0.75000 0.74622 0.34633 1.00000
  As7 As 0.25000 0.25378 0.65367 1.00000
  As8 As 0.75000 0.75378 0.84633 1.00000
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