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CsAu(SeO4)2

Alexandria ALEX

Alex-ID: agm018657906 · Space group: P-1 (#2)

Basic Information

Formula
CsAu(SeO4)2
Alex-ID
agm018657906
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.68
ų
Cell a
5.0839
Å
Cell b
6.8057
Å
Cell c
8.8712
Å
α angle
84.96
°
β angle
101.22
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAu(SeO4)2
Cs
1.00 · 8.3%
Au
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1830
eV/atom
Corrected total energy
-64.9772
eV
Raw total energy
-59.3589
eV

Electronic Structure

Indirect band gap
1.8688
eV
Direct band gap
1.8771
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_401_spg2

Decomposition

CsAu(SeO4)2

Computed at

2025-01-29 03:28:51

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: agm018657906).

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 agm018657906
data_agm018657906
_cell_length_a     5.08389
_cell_length_b     6.80569
_cell_length_c     8.87124
_cell_angle_alpha  84.96428
_cell_angle_beta   101.22411
_cell_angle_gamma  109.51904
_cell_volume       283.68079
_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 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.55393 0.91151 0.73030 1.00000
  Se2 Se 0.44607 0.08849 0.26970 1.00000
  O1 O 0.81252 0.13809 0.31846 1.00000
  O2 O 0.73958 0.15593 0.76215 1.00000
  O3 O 0.57176 0.74160 0.87159 1.00000
  O4 O 0.42824 0.25840 0.12841 1.00000
  O5 O 0.26042 0.84407 0.23785 1.00000
  O6 O 0.37140 0.17121 0.43404 1.00000
  O7 O 0.62860 0.82879 0.56596 1.00000
  O8 O 0.18748 0.86191 0.68154 1.00000
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