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CsRb(PSe4)2

Alexandria ALEX

Alex-ID: agm004875753 · Space group: C2/m (#12)

Basic Information

Formula
CsRb(PSe4)2
Alex-ID
agm004875753
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.58
ų
Cell a
8.2741
Å
Cell b
9.0912
Å
Cell c
9.1776
Å
α angle
42.77
°
β angle
63.21
°
γ angle
62.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb(PSe4)2
Cs
1.00 · 8.3%
Rb
1.00 · 8.3%
P
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.3554
eV/atom
Corrected total energy
-44.8333
eV
Raw total energy
-44.8333
eV

Electronic Structure

Indirect band gap
1.0175
eV
Direct band gap
1.0634
eV
DOS at Fermi level
-0.0288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_999_spg12

Decomposition

Rb4P2Se9 CsPSe6 Rb3P4Se9 Cs3P4Se9

Computed at

2023-01-06 18:10:41.212647

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: agm004875753).

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 agm004875753
data_agm004875753
_cell_length_a     8.27407
_cell_length_b     9.09118
_cell_length_c     9.17756
_cell_angle_alpha  42.76988
_cell_angle_beta   63.20644
_cell_angle_gamma  62.93118
_cell_volume       409.58181
_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 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.23494 0.39429 0.13584 1.00000
  P2 P 0.76506 0.60571 0.86416 1.00000
  Se1 Se 0.89692 0.60620 0.59996 1.00000
  Se2 Se 0.76296 0.27620 0.19788 1.00000
  Se3 Se 0.10308 0.39380 0.40004 1.00000
  Se4 Se 0.23704 0.72380 0.80212 1.00000
  Se5 Se 0.50266 0.15142 0.16865 1.00000
  Se6 Se 0.49734 0.84858 0.83135 1.00000
  Se7 Se 0.17727 0.15142 0.16865 1.00000
  Se8 Se 0.82273 0.84858 0.83135 1.00000
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