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Cs2Pa(AsO4)3

Alexandria ALEX

Alex-ID: agm004493471 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Pa(AsO4)3
Alex-ID
agm004493471
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.10
ų
Cell a
7.4665
Å
Cell b
7.4665
Å
Cell c
7.4665
Å
α angle
56.01
°
β angle
56.01
°
γ angle
56.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pa(AsO4)3
Cs
2.00 · 11.1%
Pa
1.00 · 5.6%
As
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-2.0830
eV/atom
Corrected total energy
-122.1530
eV
Raw total energy
-113.7255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7270
Total magnetisation
1.8708
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CsPa(AsO4)2 CsAsO3 CsAs3O8 CsO12

Computed at

2022-06-20 15:12:50.736782

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: agm004493471).

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 agm004493471
data_agm004493471
_cell_length_a     7.46654
_cell_length_b     7.46654
_cell_length_c     7.46654
_cell_angle_alpha  56.00562
_cell_angle_beta   56.00562
_cell_angle_gamma  56.00562
_cell_volume       267.09909
_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 0.61743 0.61743 0.61743 1.00000
  Cs2 Cs 0.38257 0.38257 0.38257 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31602 0.31602 0.92021 1.00000
  O2 O 0.93126 0.93126 0.34942 1.00000
  O3 O 0.34942 0.93126 0.93126 1.00000
  O4 O 0.92021 0.31602 0.31602 1.00000
  O5 O 0.93126 0.34942 0.93126 1.00000
  O6 O 0.31602 0.92021 0.31602 1.00000
  O7 O 0.68398 0.68398 0.07979 1.00000
  O8 O 0.06874 0.06874 0.65058 1.00000
  O9 O 0.65058 0.06874 0.06874 1.00000
  O10 O 0.07979 0.68398 0.68398 1.00000
  O11 O 0.06874 0.65058 0.06874 1.00000
  O12 O 0.68398 0.07979 0.68398 1.00000
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