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Pm(ThCo)4

Alexandria ALEX

Alex-ID: agm003594833 · Space group: P4_2/n (#86)

Basic Information

Formula
Pm(ThCo)4
Alex-ID
agm003594833
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
421.95
ų
Cell a
5.5797
Å
Cell b
8.6961
Å
Cell c
8.6961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(ThCo)4
Pm
2.00 · 11.1%
Th
8.00 · 44.4%
Co
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.2120
eV/atom
Corrected total energy
-129.6861
eV
Raw total energy
-129.6861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

ThCo Pm

Computed at

2022-04-07 14:57:36.739216

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: agm003594833).

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 agm003594833
data_agm003594833
_cell_length_a     5.57968
_cell_length_b     8.69612
_cell_length_c     8.69612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.94937
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.43892 0.30935 0.90990 1.00000
  Th2 Th 0.93892 0.59010 0.80935 1.00000
  Th3 Th 0.43892 0.69065 0.09010 1.00000
  Th4 Th 0.06108 0.19065 0.59010 1.00000
  Th5 Th 0.56108 0.90990 0.69065 1.00000
  Th6 Th 0.06108 0.80935 0.40990 1.00000
  Th7 Th 0.93892 0.40990 0.19065 1.00000
  Th8 Th 0.56108 0.09010 0.30935 1.00000
  Co1 Co 0.57151 0.79539 0.37006 1.00000
  Co2 Co 0.57151 0.20461 0.62994 1.00000
  Co3 Co 0.07151 0.87006 0.70461 1.00000
  Co4 Co 0.92849 0.29539 0.87006 1.00000
  Co5 Co 0.92849 0.70461 0.12994 1.00000
  Co6 Co 0.42849 0.37006 0.20461 1.00000
  Co7 Co 0.42849 0.62994 0.79539 1.00000
  Co8 Co 0.07151 0.12994 0.29539 1.00000
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