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Pm2Co2Re2C

Alexandria ALEX

Alex-ID: agm025942011 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Co2Re2C
Alex-ID
agm025942011
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.93
ų
Cell a
5.7328
Å
Cell b
5.7328
Å
Cell c
7.2764
Å
α angle
54.64
°
β angle
54.64
°
γ angle
39.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Co2Re2C
Pm
2.00 · 28.6%
Co
2.00 · 28.6%
Re
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-58.6012
eV
Raw total energy
-58.6012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
7.7603
Total magnetisation
0.5414
μB

Additional Information

Prototype ID

AB2C2D2_527_spg12

Decomposition

Pm2ReC2 CoRe3 CoRe PmCo

Computed at

2024-08-25 16:03:06.371392

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: agm025942011).

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 agm025942011
data_agm025942011
_cell_length_a     5.73279
_cell_length_b     5.73279
_cell_length_c     7.27638
_cell_angle_alpha  54.64392
_cell_angle_beta   54.64392
_cell_angle_gamma  39.48643
_cell_volume       119.93244
_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 0.57706 0.57706 0.69184 1.00000
  Pm2 Pm 0.42294 0.42294 0.30816 1.00000
  Co1 Co 0.13132 0.13132 0.32449 1.00000
  Co2 Co 0.86868 0.86868 0.67551 1.00000
  Re1 Re 0.21500 0.21500 0.90579 1.00000
  Re2 Re 0.78500 0.78500 0.09421 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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