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PmAlGa

Alexandria ALEX

Alex-ID: agm070538629 · Space group: Imma (#74)

Basic Information

Formula
PmAlGa
Alex-ID
agm070538629
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
137.43
ų
Cell a
8.1598
Å
Cell b
8.1598
Å
Cell c
4.0862
Å
α angle
75.52
°
β angle
104.48
°
γ angle
148.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAlGa
Pm
2.00 · 33.3%
Al
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.5790
eV/atom
Corrected total energy
-26.5252
eV
Raw total energy
-26.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.0918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

PmAl2 PmGa2

Computed at

2024-12-08 02:10:12

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: agm070538629).

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 agm070538629
data_agm070538629
_cell_length_a     8.15979
_cell_length_b     8.15979
_cell_length_c     4.08625
_cell_angle_alpha  75.51825
_cell_angle_beta   104.48175
_cell_angle_gamma  148.46051
_cell_volume       137.42781
_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 0.38240 0.61760 0.13234 1.00000
  Pm2 Pm 0.61760 0.38240 0.86766 1.00000
  Al1 Al 0.79194 0.20806 0.54182 1.00000
  Al2 Al 0.20806 0.79194 0.45818 1.00000
  Ga1 Ga 0.95626 0.04374 0.70632 1.00000
  Ga2 Ga 0.04374 0.95626 0.29368 1.00000
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