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Pm(Ga3Co2)2

Alexandria ALEX

Alex-ID: agm003663280 · Space group: P-6m2 (#187)

Basic Information

Formula
Pm(Ga3Co2)2
Alex-ID
agm003663280
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
165.16
ų
Cell a
3.9458
Å
Cell b
6.9523
Å
Cell c
6.9523
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Ga3Co2)2
Pm
1.00 · 9.1%
Ga
6.00 · 54.5%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.2915
eV/atom
Corrected total energy
-54.6285
eV
Raw total energy
-54.6285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2767
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

PmGa4Co PmGa3Co2 GaCo

Computed at

2022-04-08 10:36:10.574626

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: agm003663280).

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 agm003663280
data_agm003663280
_cell_length_a     3.94576
_cell_length_b     6.95229
_cell_length_c     6.95229
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.16477
_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
  Ga1 Ga 0.00000 0.53294 0.06589 1.00000
  Ga2 Ga 0.50000 0.60613 0.80307 1.00000
  Ga3 Ga 0.00000 0.53294 0.46706 1.00000
  Ga4 Ga 0.00000 0.93411 0.46706 1.00000
  Ga5 Ga 0.50000 0.19693 0.80307 1.00000
  Ga6 Ga 0.50000 0.19693 0.39387 1.00000
  Co1 Co 0.50000 0.78611 0.57223 1.00000
  Co2 Co 0.50000 0.42777 0.21389 1.00000
  Co3 Co 0.50000 0.78611 0.21389 1.00000
  Co4 Co 0.00000 0.33333 0.66667 1.00000
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