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Cs2BeAsO4

Alexandria ALEX

Alex-ID: agm004768366 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2BeAsO4
Alex-ID
agm004768366
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
339.85
ų
Cell a
4.8796
Å
Cell b
6.8097
Å
Cell c
11.2234
Å
α angle
85.53
°
β angle
77.44
°
γ angle
69.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BeAsO4
Cs
4.00 · 25.0%
Be
2.00 · 12.5%
As
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2774
eV/atom
Formation energy
-1.9714
eV/atom
Corrected total energy
-91.3848
eV
Raw total energy
-85.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

CsAs15 Cs3As5O9 Cs3AsO4 BeO

Computed at

2022-07-17 23:09:26.122755

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: agm004768366).

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 agm004768366
data_agm004768366
_cell_length_a     4.87958
_cell_length_b     6.80973
_cell_length_c     11.22336
_cell_angle_alpha  85.53301
_cell_angle_beta   77.44452
_cell_angle_gamma  69.00540
_cell_volume       339.85283
_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 0.17193 1.00000 0.65613 1.00000
  Cs2 Cs 0.82807 0.00000 0.34387 1.00000
  Cs3 Cs 0.57807 0.50000 0.84387 1.00000
  Cs4 Cs 0.92193 0.50000 0.15613 1.00000
  Be1 Be 0.75000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  As1 As 0.25000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  O1 O 0.25685 0.85263 0.07999 1.00000
  O2 O 0.18947 0.14737 0.92001 1.00000
  O3 O 0.89052 0.85263 0.92001 1.00000
  O4 O 0.66316 0.14737 0.07999 1.00000
  O5 O 0.49315 0.64737 0.42001 1.00000
  O6 O 0.56053 0.35263 0.57999 1.00000
  O7 O 0.85948 0.64737 0.57999 1.00000
  O8 O 0.08684 0.35263 0.42001 1.00000
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