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Rb3ThNp3Se8

Alexandria ALEX

Alex-ID: agm044373258 · Space group: R-3m (#166)

Basic Information

Formula
Rb3ThNp3Se8
Alex-ID
agm044373258
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
518.22
ų
Cell a
8.6027
Å
Cell b
8.6027
Å
Cell c
9.4985
Å
α angle
63.10
°
β angle
116.90
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ThNp3Se8
Rb
3.00 · 20.0%
Th
1.00 · 6.7%
Np
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.3308
eV/atom
Corrected total energy
-97.0336
eV
Raw total energy
-97.0336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
17.8747
Total magnetisation
3.9544
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Np2Se3 RbNpSe2 Rb2ThSe3

Computed at

2025-03-13 00:43:49

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: agm044373258).

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 agm044373258
data_agm044373258
_cell_length_a     8.60266
_cell_length_b     8.60266
_cell_length_c     9.49853
_cell_angle_alpha  63.09832
_cell_angle_beta   116.90168
_cell_angle_gamma  120.20025
_cell_volume       518.22184
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.73185 0.26815 0.19358 1.00000
  Se2 Se 0.26815 0.73185 0.80642 1.00000
  Se3 Se 0.23129 0.76871 0.19346 1.00000
  Se4 Se 0.76871 0.23129 0.80654 1.00000
  Se5 Se 0.73212 0.76892 0.19465 1.00000
  Se6 Se 0.26788 0.23108 0.80535 1.00000
  Se7 Se 0.23108 0.26788 0.19465 1.00000
  Se8 Se 0.76892 0.73212 0.80535 1.00000
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