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PmThCo3

Alexandria ALEX

Alex-ID: agm005829596 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmThCo3
Alex-ID
agm005829596
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.63
ų
Cell a
4.0097
Å
Cell b
3.9797
Å
Cell c
12.1132
Å
α angle
90.00
°
β angle
99.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmThCo3
Pm
2.00 · 20.0%
Th
2.00 · 20.0%
Co
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.1656
eV/atom
Corrected total energy
-68.7446
eV
Raw total energy
-68.7446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.6805
Total magnetisation
0.7888
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

Th2Co17 ThCo PmCo

Computed at

2023-07-03 09:38:30.910088

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: agm005829596).

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 agm005829596
data_agm005829596
_cell_length_a     4.00970
_cell_length_b     3.97974
_cell_length_c     12.11317
_cell_angle_alpha  90.00000
_cell_angle_beta   99.52685
_cell_angle_gamma  90.00000
_cell_volume       190.63068
_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 0.93096 0.75000 0.86191 1.00000
  Pm2 Pm 0.06904 0.25000 0.13809 1.00000
  Th1 Th 0.20004 0.75000 0.40009 1.00000
  Th2 Th 0.79996 0.25000 0.59991 1.00000
  Co1 Co 0.62121 0.75000 0.24242 1.00000
  Co2 Co 0.37879 0.25000 0.75758 1.00000
  Co3 Co 0.52304 0.75000 0.04607 1.00000
  Co4 Co 0.47696 0.25000 0.95393 1.00000
  Co5 Co 0.67640 0.25000 0.35280 1.00000
  Co6 Co 0.32360 0.75000 0.64720 1.00000
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