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Pm2Ga5Co4

Alexandria ALEX

Alex-ID: agm003365950 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2Ga5Co4
Alex-ID
agm003365950
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
185.54
ų
Cell a
5.2971
Å
Cell b
5.4285
Å
Cell c
7.8522
Å
α angle
80.53
°
β angle
70.29
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ga5Co4
Pm
2.00 · 18.2%
Ga
5.00 · 45.5%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.3411
eV/atom
Corrected total energy
-56.8947
eV
Raw total energy
-56.8946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8037
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

PmGa2Co PmGa3Co2 Co

Computed at

2022-02-05 01:25:19.018218

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: agm003365950).

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 agm003365950
data_agm003365950
_cell_length_a     5.29706
_cell_length_b     5.42851
_cell_length_c     7.85218
_cell_angle_alpha  80.52802
_cell_angle_beta   70.28764
_cell_angle_gamma  60.79787
_cell_volume       185.54343
_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 0.85335 0.00000 0.29329 1.00000
  Pm2 Pm 0.14665 1.00000 0.70671 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Co1 Co 0.47093 0.31222 0.74591 1.00000
  Co2 Co 0.52907 0.68778 0.25409 1.00000
  Co3 Co 0.21684 0.31222 0.25409 1.00000
  Co4 Co 0.78316 0.68778 0.74591 1.00000
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