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ThCo5P3

Alexandria ALEX

Alex-ID: agm012390892 · Space group: P2_1/m (#11)

Basic Information

Formula
ThCo5P3
Alex-ID
agm012390892
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.29
ų
Cell a
3.7452
Å
Cell b
6.7821
Å
Cell c
9.2098
Å
α angle
79.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCo5P3
Th
2.00 · 11.1%
Co
10.00 · 55.6%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.7817
eV/atom
Corrected total energy
-132.6116
eV
Raw total energy
-132.6116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
10.4912
Total magnetisation
2.3568
μB

Additional Information

Prototype ID

AB3C5_88_spg11

Decomposition

ThCo5P3

Computed at

2024-10-25 23:01:05.339928

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: agm012390892).

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 agm012390892
data_agm012390892
_cell_length_a     3.74520
_cell_length_b     6.78214
_cell_length_c     9.20980
_cell_angle_alpha  79.87074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.28710
_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 0.75000 0.80981 0.78549 1.00000
  Th2 Th 0.25000 0.19019 0.21451 1.00000
  Co1 Co 0.75000 0.29842 0.72607 1.00000
  Co2 Co 0.25000 0.70158 0.27393 1.00000
  Co3 Co 0.75000 0.13299 0.48714 1.00000
  Co4 Co 0.25000 0.86701 0.51286 1.00000
  Co5 Co 0.75000 0.53418 0.09646 1.00000
  Co6 Co 0.25000 0.46582 0.90354 1.00000
  Co7 Co 0.75000 0.92273 0.09996 1.00000
  Co8 Co 0.25000 0.07727 0.90004 1.00000
  Co9 Co 0.75000 0.61489 0.51900 1.00000
  Co10 Co 0.25000 0.38511 0.48100 1.00000
  P1 P 0.75000 0.44237 0.34128 1.00000
  P2 P 0.25000 0.55763 0.65872 1.00000
  P3 P 0.75000 0.25903 0.96635 1.00000
  P4 P 0.25000 0.74097 0.03365 1.00000
  P5 P 0.75000 0.88467 0.35734 1.00000
  P6 P 0.25000 0.11533 0.64266 1.00000
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