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Rb4Ta3Se10

Alexandria ALEX

Alex-ID: agm008317147 · Space group: P1 (#1)

Basic Information

Formula
Rb4Ta3Se10
Alex-ID
agm008317147
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
550.52
ų
Cell a
4.8731
Å
Cell b
6.1352
Å
Cell c
18.7237
Å
α angle
82.75
°
β angle
82.47
°
γ angle
89.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ta3Se10
Rb
4.00 · 23.5%
Ta
3.00 · 17.6%
Se
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.8547
eV/atom
Corrected total energy
-88.8646
eV
Raw total energy
-88.8646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

RbTaSe3 Rb3TaSe4 Rb3Ta2Se11

Computed at

2024-06-01 17:34:12.300840

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: agm008317147).

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 agm008317147
data_agm008317147
_cell_length_a     4.87311
_cell_length_b     6.13518
_cell_length_c     18.72370
_cell_angle_alpha  82.75074
_cell_angle_beta   82.46757
_cell_angle_gamma  89.08603
_cell_volume       550.52313
_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 0.42754 0.45185 0.13543 1.00000
  Rb2 Rb 0.56139 0.54534 0.86541 1.00000
  Rb3 Rb 0.70333 0.73094 0.59716 1.00000
  Rb4 Rb 0.30116 0.27102 0.40156 1.00000
  Ta1 Ta 0.85844 0.78787 0.27791 1.00000
  Ta2 Ta 0.14629 0.21197 0.72032 1.00000
  Ta3 Ta 0.97666 0.91071 0.00004 1.00000
  Se1 Se 0.86509 0.40802 0.26985 1.00000
  Se2 Se 0.94981 0.97481 0.13343 1.00000
  Se3 Se 0.37582 0.91772 0.25443 1.00000
  Se4 Se 0.13543 0.59250 0.72877 1.00000
  Se5 Se 0.63514 0.08225 0.74532 1.00000
  Se6 Se 0.07426 0.05024 0.86746 1.00000
  Se7 Se 0.81072 0.81167 0.40649 1.00000
  Se8 Se 0.20793 0.19172 0.59185 1.00000
  Se9 Se 0.98586 0.52759 0.00174 1.00000
  Se10 Se 0.48513 0.03379 0.00283 1.00000
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