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Th(ReP3)4

Alexandria ALEX

Alex-ID: agm006013169 · Space group: Im-3 (#204)

Basic Information

Formula
Th(ReP3)4
Alex-ID
agm006013169
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
278.60
ų
Cell a
7.1264
Å
Cell b
7.1264
Å
Cell c
7.1264
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(ReP3)4
Th
1.00 · 5.9%
Re
4.00 · 23.5%
P
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.3671
eV/atom
Corrected total energy
-128.3737
eV
Raw total energy
-128.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4558
Total magnetisation
3.1589
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

Re2P5 Th3P4 ReP4

Computed at

2023-08-07 16:48:23.678202

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: agm006013169).

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 agm006013169
data_agm006013169
_cell_length_a     7.12635
_cell_length_b     7.12635
_cell_length_c     7.12635
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47124
_cell_angle_gamma  109.47123
_cell_volume       278.59948
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Re3 Re 0.50000 0.50000 0.50000 1.00000
  Re4 Re 0.00000 0.00000 0.50000 1.00000
  P1 P 0.85853 0.35500 0.21353 1.00000
  P2 P 0.35500 0.49647 0.14147 1.00000
  P3 P 0.78647 0.14147 0.64500 1.00000
  P4 P 0.35500 0.21353 0.85853 1.00000
  P5 P 0.21353 0.85853 0.35500 1.00000
  P6 P 0.64500 0.50353 0.85853 1.00000
  P7 P 0.49647 0.14147 0.35500 1.00000
  P8 P 0.50353 0.85853 0.64500 1.00000
  P9 P 0.64500 0.78647 0.14147 1.00000
  P10 P 0.85853 0.64500 0.50353 1.00000
  P11 P 0.14147 0.35500 0.49647 1.00000
  P12 P 0.14147 0.64500 0.78647 1.00000
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