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Pm2Al3Ga2

Alexandria ALEX

Alex-ID: agm005555652 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Al3Ga2
Alex-ID
agm005555652
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.45
ų
Cell a
4.2999
Å
Cell b
5.7523
Å
Cell c
6.9417
Å
α angle
109.62
°
β angle
90.00
°
γ angle
111.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al3Ga2
Pm
2.00 · 28.6%
Al
3.00 · 42.9%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.5105
eV/atom
Corrected total energy
-30.3703
eV
Raw total energy
-30.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PmAl3 PmGa2

Computed at

2023-06-03 15:08:39.807615

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: agm005555652).

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 agm005555652
data_agm005555652
_cell_length_a     4.29994
_cell_length_b     5.75233
_cell_length_c     6.94171
_cell_angle_alpha  109.62160
_cell_angle_beta   90.00002
_cell_angle_gamma  111.94746
_cell_volume       148.45320
_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 0.85521 0.71043 0.21921 1.00000
  Pm2 Pm 0.14479 0.28957 0.78079 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.60013 0.20025 0.42537 1.00000
  Al3 Al 0.39987 0.79975 0.57463 1.00000
  Ga1 Ga 0.84335 0.68671 0.74802 1.00000
  Ga2 Ga 0.15665 0.31329 0.25198 1.00000
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