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Pm5Th3Co

Alexandria ALEX

Alex-ID: agm072786992 · Space group: P1 (#1)

Basic Information

Formula
Pm5Th3Co
Alex-ID
agm072786992
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.36
ų
Cell a
6.3443
Å
Cell b
7.2894
Å
Cell c
7.2424
Å
α angle
113.66
°
β angle
110.08
°
γ angle
91.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Th3Co
Pm
5.00 · 55.6%
Th
3.00 · 33.3%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
0.0449
eV/atom
Corrected total energy
-52.7399
eV
Raw total energy
-52.7399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
10.9895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1193_spg1

Decomposition

Th3Co Pm

Computed at

2024-09-24 04:28:43.900361

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: agm072786992).

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 agm072786992
data_agm072786992
_cell_length_a     6.34429
_cell_length_b     7.28945
_cell_length_c     7.24238
_cell_angle_alpha  113.65937
_cell_angle_beta   110.07627
_cell_angle_gamma  91.05281
_cell_volume       283.35562
_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
  Pm1 Pm 0.19846 0.89164 0.37056 1.00000
  Pm2 Pm 0.64698 0.73084 0.91015 1.00000
  Pm3 Pm 0.63520 0.21462 0.87262 1.00000
  Pm4 Pm 0.69940 0.69527 0.41586 1.00000
  Pm5 Pm 0.66442 0.19930 0.38212 1.00000
  Th1 Th 0.15495 0.96632 0.91135 1.00000
  Th2 Th 0.16202 0.48220 0.94270 1.00000
  Th3 Th 0.18483 0.40830 0.43243 1.00000
  Co1 Co 0.03867 0.13092 0.65445 1.00000
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