Navigation

HEAS Data Platform · Materials Science Database

RbCu2PSe4

Alexandria ALEX

Alex-ID: agm004774076 · Space group: I222 (#23)

Basic Information

Formula
RbCu2PSe4
Alex-ID
agm004774076
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
229.57
ų
Cell a
6.3201
Å
Cell b
6.8142
Å
Cell c
6.8142
Å
α angle
81.35
°
β angle
62.37
°
γ angle
62.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu2PSe4
Rb
1.00 · 12.5%
Cu
2.00 · 25.0%
P
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.3382
eV/atom
Corrected total energy
-31.3649
eV
Raw total energy
-31.3649
eV

Electronic Structure

Indirect band gap
0.9361
eV
Direct band gap
0.9361
eV
DOS at Fermi level
-0.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_384_spg23

Decomposition

Rb4P2Se9 Cu3PSe4 Rb(CuSe)3 Rb3P4Se9

Computed at

2022-07-19 08:45:42.311394

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: agm004774076).

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 agm004774076
data_agm004774076
_cell_length_a     6.32013
_cell_length_b     6.81422
_cell_length_c     6.81422
_cell_angle_alpha  81.34716
_cell_angle_beta   62.37091
_cell_angle_gamma  62.37091
_cell_volume       229.57127
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.64742 0.35258 1.00000
  Cu2 Cu 0.50000 0.35258 0.64742 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.63538 0.51479 0.80952 1.00000
  Se2 Se 0.36462 0.19048 0.48521 1.00000
  Se3 Se 0.95968 0.48521 0.19048 1.00000
  Se4 Se 0.04032 0.80952 0.51479 1.00000
Get direct link