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Rb2Th3(CuSe4)2

Alexandria ALEX

Alex-ID: agm009226897 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Th3(CuSe4)2
Alex-ID
agm009226897
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
479.05
ų
Cell a
8.0747
Å
Cell b
8.0747
Å
Cell c
15.6966
Å
α angle
67.82
°
β angle
67.82
°
γ angle
30.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Th3(CuSe4)2
Rb
2.00 · 13.3%
Th
3.00 · 20.0%
Cu
2.00 · 13.3%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4108
eV/atom
Corrected total energy
-81.6097
eV
Raw total energy
-81.6097
eV

Electronic Structure

Indirect band gap
1.8702
eV
Direct band gap
1.9260
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

RbThCuSe3 ThSe2

Computed at

2024-05-11 04:50:31.279422

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: agm009226897).

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 agm009226897
data_agm009226897
_cell_length_a     8.07466
_cell_length_b     8.07466
_cell_length_c     15.69660
_cell_angle_alpha  67.81885
_cell_angle_beta   67.81885
_cell_angle_gamma  30.57526
_cell_volume       479.05445
_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 0.32768 0.32768 0.80327 1.00000
  Rb2 Rb 0.67232 0.67232 0.19673 1.00000
  Th1 Th 0.65399 0.65399 0.62284 1.00000
  Th2 Th 0.34601 0.34601 0.37716 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.05191 0.05191 0.80878 1.00000
  Cu2 Cu 0.94809 0.94809 0.19122 1.00000
  Se1 Se 0.90313 0.90313 0.94565 1.00000
  Se2 Se 0.01738 0.01738 0.66823 1.00000
  Se3 Se 0.98262 0.98262 0.33177 1.00000
  Se4 Se 0.70399 0.70399 0.42207 1.00000
  Se5 Se 0.29601 0.29601 0.57793 1.00000
  Se6 Se 0.35698 0.35698 0.18797 1.00000
  Se7 Se 0.64302 0.64302 0.81203 1.00000
  Se8 Se 0.09687 0.09687 0.05435 1.00000
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