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RbBa(PSe4)2

Alexandria ALEX

Alex-ID: agm004875754 · Space group: C2/m (#12)

Basic Information

Formula
RbBa(PSe4)2
Alex-ID
agm004875754
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.42
ų
Cell a
6.9227
Å
Cell b
7.2180
Å
Cell c
11.1670
Å
α angle
61.91
°
β angle
71.94
°
γ angle
61.34
°

Composition

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

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
-0.4737
eV/atom
Corrected total energy
-47.3195
eV
Raw total energy
-47.3195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3952
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_889_spg12

Decomposition

Rb4P2Se9 RbPSe6 Rb3P4Se9 BaPSe3

Computed at

2023-01-06 18:02:03.171768

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: agm004875754).

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 agm004875754
data_agm004875754
_cell_length_a     6.92272
_cell_length_b     7.21798
_cell_length_c     11.16695
_cell_angle_alpha  61.91243
_cell_angle_beta   71.94289
_cell_angle_gamma  61.34417
_cell_volume       429.41844
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  P1 P 0.26000 0.19802 0.28198 1.00000
  P2 P 0.74000 0.80198 0.71802 1.00000
  Se1 Se 0.91689 0.48675 0.67946 1.00000
  Se2 Se 0.63273 0.81527 0.91926 1.00000
  Se3 Se 0.08311 0.51325 0.32054 1.00000
  Se4 Se 0.36727 0.18473 0.08074 1.00000
  Se5 Se 0.58414 0.98624 0.37612 1.00000
  Se6 Se 0.41586 0.01376 0.62388 1.00000
  Se7 Se 0.05350 0.98624 0.37612 1.00000
  Se8 Se 0.94650 0.01376 0.62388 1.00000
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