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Pm3Co

Alexandria ALEX

Alex-ID: agm003296336 · Space group: I-42m (#121)

Basic Information

Formula
Pm3Co
Alex-ID
agm003296336
Elements
2
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
432.53
ų
Cell a
6.3199
Å
Cell b
8.8560
Å
Cell c
8.8559
Å
α angle
82.65
°
β angle
69.09
°
γ angle
69.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Co
Pm
12.00 · 75.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
0.0109
eV/atom
Corrected total energy
-85.3288
eV
Raw total energy
-85.3288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
12.6584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Pm3Co

Computed at

2022-01-17 19:25:41.791870

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: agm003296336).

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 agm003296336
data_agm003296336
_cell_length_a     6.31989
_cell_length_b     8.85599
_cell_length_c     8.85592
_cell_angle_alpha  82.64595
_cell_angle_beta   69.09163
_cell_angle_gamma  69.09089
_cell_volume       432.52774
_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 0.34242 0.99957 0.80851 1.00000
  Pm2 Pm 0.15178 0.00006 0.19146 1.00000
  Pm3 Pm 0.84807 0.80855 0.00023 1.00000
  Pm4 Pm 0.65771 0.19149 0.00015 1.00000
  Pm5 Pm 0.50013 0.35963 0.64017 1.00000
  Pm6 Pm 0.49995 0.64021 0.35996 1.00000
  Pm7 Pm 0.85970 0.63991 0.64019 1.00000
  Pm8 Pm 0.14025 0.35997 0.35991 1.00000
  Pm9 Pm 0.01280 0.99998 0.59949 1.00000
  Pm10 Pm 0.61241 0.00026 0.40064 1.00000
  Pm11 Pm 0.38744 0.59936 0.00003 1.00000
  Pm12 Pm 0.98733 0.40049 0.99976 1.00000
  Co1 Co 0.00023 0.29656 0.70314 1.00000
  Co2 Co 0.99993 0.70423 0.29608 1.00000
  Co3 Co 0.29609 0.70330 0.70387 1.00000
  Co4 Co 0.70376 0.29641 0.29640 1.00000
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