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Rb3(PSe2)2

Alexandria ALEX

Alex-ID: agm005694926 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(PSe2)2
Alex-ID
agm005694926
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
669.74
ų
Cell a
9.4751
Å
Cell b
9.0002
Å
Cell c
9.0002
Å
α angle
60.78
°
β angle
89.22
°
γ angle
89.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(PSe2)2
Rb
6.00 · 33.3%
P
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.7240
eV/atom
Corrected total energy
-68.4010
eV
Raw total energy
-68.4010
eV

Electronic Structure

Indirect band gap
0.0193
eV
Direct band gap
0.0800
eV
DOS at Fermi level
5.1696
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Rb3PSe4 P

Computed at

2023-06-27 23:41:19.358221

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: agm005694926).

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 agm005694926
data_agm005694926
_cell_length_a     9.47510
_cell_length_b     9.00017
_cell_length_c     9.00017
_cell_angle_alpha  60.77680
_cell_angle_beta   89.22410
_cell_angle_gamma  89.22412
_cell_volume       669.74356
_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
  Rb1 Rb 0.87108 0.02542 0.25340 1.00000
  Rb2 Rb 0.62892 0.74660 0.97458 1.00000
  Rb3 Rb 0.12892 0.97458 0.74660 1.00000
  Rb4 Rb 0.37108 0.25340 0.02542 1.00000
  Rb5 Rb 0.25000 0.54161 0.45839 1.00000
  Rb6 Rb 0.75000 0.45839 0.54161 1.00000
  P1 P 0.46707 0.13768 0.46201 1.00000
  P2 P 0.03293 0.53799 0.86232 1.00000
  P3 P 0.53293 0.86232 0.53799 1.00000
  P4 P 0.96707 0.46201 0.13768 1.00000
  Se1 Se 0.52571 0.84962 0.29630 1.00000
  Se2 Se 0.97429 0.70370 0.15038 1.00000
  Se3 Se 0.47429 0.15038 0.70370 1.00000
  Se4 Se 0.02571 0.29630 0.84962 1.00000
  Se5 Se 0.12873 0.27467 0.30726 1.00000
  Se6 Se 0.37127 0.69274 0.72533 1.00000
  Se7 Se 0.87127 0.72533 0.69274 1.00000
  Se8 Se 0.62873 0.30726 0.27467 1.00000
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