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PmGaOs

Alexandria ALEX

Alex-ID: agm005696953 · Space group: Imma (#74)

Basic Information

Formula
PmGaOs
Alex-ID
agm005696953
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
114.82
ų
Cell a
5.4824
Å
Cell b
5.4190
Å
Cell c
5.4190
Å
α angle
62.09
°
β angle
59.61
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGaOs
Pm
2.00 · 33.3%
Ga
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.3374
eV/atom
Corrected total energy
-40.0439
eV
Raw total energy
-40.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
4.9862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PmGa2 PmOs2

Computed at

2023-06-17 09:35:24.902464

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: agm005696953).

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 agm005696953
data_agm005696953
_cell_length_a     5.48236
_cell_length_b     5.41897
_cell_length_c     5.41897
_cell_angle_alpha  62.09269
_cell_angle_beta   59.61229
_cell_angle_gamma  59.61229
_cell_volume       114.82363
_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 0.88511 0.36489 0.36489 1.00000
  Pm2 Pm 0.11489 0.63511 0.63511 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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