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Pm2Co5C

Alexandria ALEX

Alex-ID: agm003479062 · Space group: I4mm (#107)

Basic Information

Formula
Pm2Co5C
Alex-ID
agm003479062
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
118.82
ų
Cell a
5.6532
Å
Cell b
5.6532
Å
Cell c
5.6532
Å
α angle
83.00
°
β angle
124.12
°
γ angle
124.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Co5C
Pm
2.00 · 25.0%
Co
5.00 · 62.5%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
0.1167
eV/atom
Corrected total energy
-53.4106
eV
Raw total energy
-53.4106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
9.9666
Total magnetisation
1.8661
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

Pm2Co17 PmCo PmCoC2

Computed at

2022-02-20 09:44:14.135576

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: agm003479062).

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 agm003479062
data_agm003479062
_cell_length_a     5.65317
_cell_length_b     5.65317
_cell_length_c     5.65317
_cell_angle_alpha  83.00090
_cell_angle_beta   124.11992
_cell_angle_gamma  124.11992
_cell_volume       118.82190
_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 0.50000 0.24266 0.74266 1.00000
  Pm2 Pm 0.50000 0.74266 0.24266 1.00000
  Co1 Co 0.49281 0.73803 0.73803 1.00000
  Co2 Co 0.00000 0.73803 0.24522 1.00000
  Co3 Co 0.00000 0.24522 0.73803 1.00000
  Co4 Co 0.50719 0.24522 0.24522 1.00000
  Co5 Co 1.00000 0.25362 0.25362 1.00000
  C1 C 0.00000 0.01663 0.01663 1.00000
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