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Rb4Th(NpS4)3

Alexandria ALEX

Alex-ID: agm045602703 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rb4Th(NpS4)3
Alex-ID
agm045602703
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
580.19
ų
Cell a
9.1005
Å
Cell b
9.1005
Å
Cell c
9.1005
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Th(NpS4)3
Rb
4.00 · 20.0%
Th
1.00 · 5.0%
Np
3.00 · 15.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-1.6851
eV/atom
Corrected total energy
-133.3467
eV
Raw total energy
-125.3852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8318
Total magnetisation
4.9955
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

RbNpS3 NpS3 Rb2ThS3

Computed at

2024-12-09 17:45:51

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: agm045602703).

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 agm045602703
data_agm045602703
_cell_length_a     9.10047
_cell_length_b     9.10047
_cell_length_c     9.10047
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       580.18968
_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 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Np3 Np 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.25000 0.75000 1.00000
  S2 S 0.00000 0.74067 0.74067 1.00000
  S3 S 0.00000 0.25933 0.25933 1.00000
  S4 S 0.50000 0.75000 0.25000 1.00000
  S5 S 0.25933 0.25933 0.00000 1.00000
  S6 S 0.74067 0.74067 0.00000 1.00000
  S7 S 0.75000 0.25000 0.50000 1.00000
  S8 S 0.25000 0.75000 0.50000 1.00000
  S9 S 0.25000 0.50000 0.75000 1.00000
  S10 S 0.74067 0.00000 0.74067 1.00000
  S11 S 0.75000 0.50000 0.25000 1.00000
  S12 S 0.25933 0.00000 0.25933 1.00000
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