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Th(CrP3)4

Alexandria ALEX

Alex-ID: agm006013280 · Space group: Im-3 (#204)

Basic Information

Formula
Th(CrP3)4
Alex-ID
agm006013280
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
267.20
ų
Cell a
7.0278
Å
Cell b
7.0278
Å
Cell c
7.0278
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CrP3)4
Th
1.00 · 5.9%
Cr
4.00 · 23.5%
P
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.3957
eV/atom
Corrected total energy
-117.5619
eV
Raw total energy
-117.5619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4298
Total magnetisation
7.9730
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

CrP4 CrP2 Th3P4

Computed at

2023-08-07 16:49:28.635530

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: agm006013280).

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 agm006013280
data_agm006013280
_cell_length_a     7.02777
_cell_length_b     7.02777
_cell_length_c     7.02777
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47125
_cell_angle_gamma  109.47122
_cell_volume       267.19652
_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
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.85897 0.35369 0.21266 1.00000
  P2 P 0.35369 0.49471 0.14103 1.00000
  P3 P 0.78734 0.14103 0.64631 1.00000
  P4 P 0.35369 0.21266 0.85897 1.00000
  P5 P 0.21266 0.85897 0.35369 1.00000
  P6 P 0.64631 0.50529 0.85897 1.00000
  P7 P 0.49471 0.14103 0.35369 1.00000
  P8 P 0.50529 0.85897 0.64631 1.00000
  P9 P 0.64631 0.78734 0.14103 1.00000
  P10 P 0.85897 0.64631 0.50529 1.00000
  P11 P 0.14103 0.35369 0.49471 1.00000
  P12 P 0.14103 0.64631 0.78734 1.00000
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