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Rb3TaSe5

Alexandria ALEX

Alex-ID: agm072795693 · Space group: Cm (#8)

Basic Information

Formula
Rb3TaSe5
Alex-ID
agm072795693
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
397.01
ų
Cell a
3.7684
Å
Cell b
9.1334
Å
Cell c
12.0456
Å
α angle
101.62
°
β angle
90.00
°
γ angle
101.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TaSe5
Rb
3.00 · 33.3%
Ta
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-0.8131
eV/atom
Corrected total energy
-39.5264
eV
Raw total energy
-39.5264
eV

Electronic Structure

Indirect band gap
0.0576
eV
Direct band gap
0.0583
eV
DOS at Fermi level
3.0708
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C5_1589_spg8

Decomposition

RbSe4 Rb3TaSe4 Rb3Ta2Se11

Computed at

2024-09-25 22:55:15.685901

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: agm072795693).

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 agm072795693
data_agm072795693
_cell_length_a     3.76839
_cell_length_b     9.13340
_cell_length_c     12.04556
_cell_angle_alpha  101.62448
_cell_angle_beta   89.99628
_cell_angle_gamma  101.88382
_cell_volume       397.00866
_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 0.25478 0.95288 0.47150 1.00000
  Rb2 Rb 0.07289 0.59158 0.62605 1.00000
  Rb3 Rb 0.00812 0.46017 0.14591 1.00000
  Ta1 Ta 0.87066 0.18632 0.79037 1.00000
  Se1 Se 0.38757 0.22009 0.94350 1.00000
  Se2 Se 0.66418 0.77183 0.25330 1.00000
  Se3 Se 0.73835 0.92112 0.71527 1.00000
  Se4 Se 0.42278 0.29080 0.67191 1.00000
  Se5 Se 0.58067 0.60520 0.38220 1.00000
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