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RbTa(PSe4)2

Alexandria ALEX

Alex-ID: agm004882495 · Space group: R-3 (#148)

Basic Information

Formula
RbTa(PSe4)2
Alex-ID
agm004882495
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
360.04
ų
Cell a
6.3920
Å
Cell b
6.3920
Å
Cell c
10.8239
Å
α angle
72.83
°
β angle
72.83
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.3501
eV/atom
Corrected total energy
-55.7662
eV
Raw total energy
-55.7662
eV

Electronic Structure

Indirect band gap
0.6588
eV
Direct band gap
0.7114
eV
DOS at Fermi level
-0.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

RbPSe6 Rb3P4Se9 TaSe3 PSe

Computed at

2023-01-06 17:45:21.980477

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: agm004882495).

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 agm004882495
data_agm004882495
_cell_length_a     6.39200
_cell_length_b     6.39200
_cell_length_c     10.82393
_cell_angle_alpha  72.82618
_cell_angle_beta   72.82618
_cell_angle_gamma  60.00000
_cell_volume       360.04270
_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 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  P1 P 0.26365 0.26365 0.20905 1.00000
  P2 P 0.73635 0.73635 0.79095 1.00000
  Se1 Se 0.19348 0.19348 0.41957 1.00000
  Se2 Se 0.62636 0.29284 0.14197 1.00000
  Se3 Se 0.80652 0.80652 0.58043 1.00000
  Se4 Se 0.93883 0.62636 0.14197 1.00000
  Se5 Se 0.06117 0.37364 0.85803 1.00000
  Se6 Se 0.29284 0.93883 0.14197 1.00000
  Se7 Se 0.70716 0.06117 0.85803 1.00000
  Se8 Se 0.37364 0.70716 0.85803 1.00000
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