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PmGa5

Alexandria ALEX

Alex-ID: agm005546450 · Space group: Immm (#71)

Basic Information

Formula
PmGa5
Alex-ID
agm005546450
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.75
ų
Cell a
4.1826
Å
Cell b
5.8819
Å
Cell c
5.8819
Å
α angle
67.37
°
β angle
69.17
°
γ angle
69.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa5
Pm
1.00 · 16.7%
Ga
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.3439
eV/atom
Corrected total energy
-21.9607
eV
Raw total energy
-21.9607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0839
eV
DOS at Fermi level
2.7399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_593_spg71

Decomposition

PmGa6 PmGa3

Computed at

2023-05-29 04:37:59.653683

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: agm005546450).

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 agm005546450
data_agm005546450
_cell_length_a     4.18256
_cell_length_b     5.88190
_cell_length_c     5.88190
_cell_angle_alpha  67.36808
_cell_angle_beta   69.17314
_cell_angle_gamma  69.17313
_cell_volume       120.75414
_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 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.83740 0.87254 0.45266 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.16260 0.12746 0.54734 1.00000
  Ga4 Ga 0.16260 0.54734 0.12746 1.00000
  Ga5 Ga 0.83740 0.45266 0.87254 1.00000
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