Navigation

HEAS Data Platform · Materials Science Database

Rb4Th3CuSe8

Alexandria ALEX

Alex-ID: agm004720008 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Th3CuSe8
Alex-ID
agm004720008
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
512.97
ų
Cell a
8.5444
Å
Cell b
9.4394
Å
Cell c
8.6271
Å
α angle
117.36
°
β angle
119.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Th3CuSe8
Rb
4.00 · 25.0%
Th
3.00 · 18.8%
Cu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-1.3480
eV/atom
Corrected total energy
-79.7897
eV
Raw total energy
-79.7897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.6441
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Rb2ThSe3 Rb2Th7Se15 Cu

Computed at

2022-07-05 09:09:21.766857

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: agm004720008).

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 agm004720008
data_agm004720008
_cell_length_a     8.54436
_cell_length_b     9.43935
_cell_length_c     8.62709
_cell_angle_alpha  117.36265
_cell_angle_beta   119.68331
_cell_angle_gamma  90.00000
_cell_volume       512.97207
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.22659 0.69153 0.96255 1.00000
  Se2 Se 0.23595 0.69933 0.47189 1.00000
  Se3 Se 0.26544 0.29365 0.53087 1.00000
  Se4 Se 0.73596 0.69153 0.96255 1.00000
  Se5 Se 0.26404 0.30847 0.03745 1.00000
  Se6 Se 0.73456 0.70635 0.46913 1.00000
  Se7 Se 0.76405 0.30067 0.52811 1.00000
  Se8 Se 0.77341 0.30847 0.03745 1.00000
Get direct link