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PmAl3Ga

Alexandria ALEX

Alex-ID: agm005808161 · Space group: I4mm (#107)

Basic Information

Formula
PmAl3Ga
Alex-ID
agm005808161
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
100.70
ų
Cell a
4.2290
Å
Cell b
4.2315
Å
Cell c
6.3847
Å
α angle
70.48
°
β angle
70.48
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAl3Ga
Pm
1.00 · 20.0%
Al
3.00 · 60.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.3675
eV/atom
Corrected total energy
-20.8540
eV
Raw total energy
-20.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

PmAl3 Al19Ga PmAlGa2

Computed at

2023-07-02 17:41:55.884854

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: agm005808161).

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 agm005808161
data_agm005808161
_cell_length_a     4.22904
_cell_length_b     4.23153
_cell_length_c     6.38471
_cell_angle_alpha  70.47519
_cell_angle_beta   70.48283
_cell_angle_gamma  89.96606
_cell_volume       100.70229
_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 0.40297 0.20644 0.89969 1.00000
  Al1 Al 0.65096 0.95450 0.40322 1.00000
  Al2 Al 0.15087 0.45426 0.40352 1.00000
  Al3 Al 0.79122 0.59468 0.12392 1.00000
  Ga1 Ga 0.01175 0.81531 0.68078 1.00000
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