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Cs2BeCdAs2

Alexandria ALEX

Alex-ID: agm004750596 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs2BeCdAs2
Alex-ID
agm004750596
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
364.91
ų
Cell a
6.3058
Å
Cell b
6.2061
Å
Cell c
10.3207
Å
α angle
107.50
°
β angle
107.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BeCdAs2
Cs
4.00 · 33.3%
Be
2.00 · 16.7%
Cd
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-35.0595
eV
Raw total energy
-35.0594
eV

Electronic Structure

Indirect band gap
0.4188
eV
Direct band gap
0.4188
eV
DOS at Fermi level
0.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

CsCdAs CsBeAs

Computed at

2022-07-11 18:46:21.422377

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: agm004750596).

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 agm004750596
data_agm004750596
_cell_length_a     6.30580
_cell_length_b     6.20608
_cell_length_c     10.32072
_cell_angle_alpha  107.49731
_cell_angle_beta   107.78779
_cell_angle_gamma  90.00000
_cell_volume       364.91089
_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 0.39746 0.16555 0.33110 1.00000
  Cs2 Cs 0.60254 0.83445 0.66890 1.00000
  Cs3 Cs 0.06636 0.33445 0.66890 1.00000
  Cs4 Cs 0.93364 0.66555 0.33110 1.00000
  Be1 Be 0.50000 0.75000 0.00000 1.00000
  Be2 Be 0.50000 0.25000 0.00000 1.00000
  Cd1 Cd 0.00000 0.75000 0.00000 1.00000
  Cd2 Cd 0.00000 0.25000 0.00000 1.00000
  As1 As 0.77877 0.07510 0.15021 1.00000
  As2 As 0.37144 0.57510 0.15021 1.00000
  As3 As 0.62856 0.42490 0.84979 1.00000
  As4 As 0.22123 0.92490 0.84979 1.00000
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