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Pm3(GaCo)2

Alexandria ALEX

Alex-ID: agm009059245 · Space group: Immm (#71)

Basic Information

Formula
Pm3(GaCo)2
Alex-ID
agm009059245
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.81
ų
Cell a
9.2384
Å
Cell b
9.2384
Å
Cell c
9.2384
Å
α angle
154.34
°
β angle
152.81
°
γ angle
37.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(GaCo)2
Pm
3.00 · 42.9%
Ga
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.3819
eV/atom
Corrected total energy
-37.2311
eV
Raw total energy
-37.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.4674
Total magnetisation
0.8096
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

PmGa Pm2GaCo2

Computed at

2025-06-11 06:44:51

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: agm009059245).

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 agm009059245
data_agm009059245
_cell_length_a     9.23838
_cell_length_b     9.23838
_cell_length_c     9.23838
_cell_angle_alpha  154.33624
_cell_angle_beta   152.80817
_cell_angle_gamma  37.73661
_cell_volume       155.80921
_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
  Pm2 Pm 0.67682 0.17682 0.50000 1.00000
  Pm3 Pm 0.32318 0.82318 0.50000 1.00000
  Ga1 Ga 0.13399 0.63399 0.50000 1.00000
  Ga2 Ga 0.86601 0.36601 0.50000 1.00000
  Co1 Co 0.56406 0.56406 0.00000 1.00000
  Co2 Co 0.43594 0.43594 0.00000 1.00000
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