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Pm3(AlGa)4

Alexandria ALEX

Alex-ID: agm005696334 · Space group: Immm (#71)

Basic Information

Formula
Pm3(AlGa)4
Alex-ID
agm005696334
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.58
ų
Cell a
4.1723
Å
Cell b
4.3211
Å
Cell c
13.2987
Å
α angle
80.67
°
β angle
80.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(AlGa)4
Pm
3.00 · 27.3%
Al
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.5416
eV/atom
Corrected total energy
-47.3093
eV
Raw total energy
-47.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

PmAl3 PmAlGa2 PmGa2

Computed at

2023-06-29 19:23:29.950283

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: agm005696334).

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 agm005696334
data_agm005696334
_cell_length_a     4.17226
_cell_length_b     4.32109
_cell_length_c     13.29867
_cell_angle_alpha  80.66725
_cell_angle_beta   80.97387
_cell_angle_gamma  89.98593
_cell_volume       233.57663
_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 0.14509 0.64464 0.70983 1.00000
  Pm2 Pm 0.85493 0.35539 0.29017 1.00000
  Pm3 Pm 0.00001 0.00001 0.00000 1.00000
  Al1 Al 0.59472 0.09365 0.81195 1.00000
  Al2 Al 0.25146 0.25199 0.49737 1.00000
  Al3 Al 0.74857 0.74804 0.50263 1.00000
  Al4 Al 0.40531 0.90638 0.18805 1.00000
  Ga1 Ga 0.54710 0.54724 0.90458 1.00000
  Ga2 Ga 0.45293 0.45279 0.09542 1.00000
  Ga3 Ga 0.30968 0.81061 0.38019 1.00000
  Ga4 Ga 0.69035 0.18942 0.61981 1.00000
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