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Pm3Ga8Ir3

Alexandria ALEX

Alex-ID: agm003376492 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga8Ir3
Alex-ID
agm003376492
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.97
ų
Cell a
4.2731
Å
Cell b
8.2585
Å
Cell c
8.2585
Å
α angle
73.93
°
β angle
75.01
°
γ angle
75.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga8Ir3
Pm
3.00 · 21.4%
Ga
8.00 · 57.1%
Ir
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.6514
eV/atom
Corrected total energy
-74.1890
eV
Raw total energy
-74.1890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
8.2224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pm2Ga5Ir3 Pm2(Ga3Ir)3 PmGa2

Computed at

2022-02-08 23:48:25.662027

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: agm003376492).

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 agm003376492
data_agm003376492
_cell_length_a     4.27315
_cell_length_b     8.25852
_cell_length_c     8.25852
_cell_angle_alpha  73.92883
_cell_angle_beta   75.00638
_cell_angle_gamma  75.00638
_cell_volume       264.96561
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.82611 0.17389 0.17389 1.00000
  Pm3 Pm 0.17389 0.82611 0.82611 1.00000
  Ga1 Ga 0.62177 0.09400 0.66246 1.00000
  Ga2 Ga 0.37823 0.90600 0.33754 1.00000
  Ga3 Ga 0.62177 0.66246 0.09400 1.00000
  Ga4 Ga 0.37823 0.33754 0.90600 1.00000
  Ga5 Ga 0.83202 0.79926 0.53670 1.00000
  Ga6 Ga 0.16798 0.20074 0.46330 1.00000
  Ga7 Ga 0.83202 0.53670 0.79926 1.00000
  Ga8 Ga 0.16798 0.46330 0.20074 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.78136 0.21864 1.00000
  Ir3 Ir 0.00000 0.21864 0.78136 1.00000
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