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Rb2Pa(CuSe2)2

Alexandria ALEX

Alex-ID: agm004559232 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pa(CuSe2)2
Alex-ID
agm004559232
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.36
ų
Cell a
4.1249
Å
Cell b
8.2226
Å
Cell c
7.8293
Å
α angle
108.21
°
β angle
105.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pa(CuSe2)2
Rb
2.00 · 22.2%
Pa
1.00 · 11.1%
Cu
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.9900
eV/atom
Corrected total energy
-42.6262
eV
Raw total energy
-42.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
4.7267
Total magnetisation
1.0047
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

Rb3PaSe4 RbPaSe3 Rb(CuSe)2 Cu

Computed at

2022-06-19 12:41:54.440549

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: agm004559232).

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 agm004559232
data_agm004559232
_cell_length_a     4.12491
_cell_length_b     8.22257
_cell_length_c     7.82934
_cell_angle_alpha  108.20638
_cell_angle_beta   105.27349
_cell_angle_gamma  90.00000
_cell_volume       242.36332
_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 0.13644 0.56432 0.27288 1.00000
  Rb2 Rb 0.86356 0.43568 0.72712 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.67787 0.98654 0.35573 1.00000
  Cu2 Cu 0.32213 0.01346 0.64427 1.00000
  Se1 Se 0.19839 0.16709 0.39678 1.00000
  Se2 Se 0.80161 0.83291 0.60322 1.00000
  Se3 Se 0.52060 0.76829 0.04119 1.00000
  Se4 Se 0.47940 0.23171 0.95881 1.00000
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