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PmGa3CuIr

Alexandria ALEX

Alex-ID: agm005044862 · Space group: Cmcm (#63)

Basic Information

Formula
PmGa3CuIr
Alex-ID
agm005044862
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
229.15
ų
Cell a
6.3824
Å
Cell b
6.1516
Å
Cell c
6.5974
Å
α angle
117.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa3CuIr
Pm
2.00 · 16.7%
Ga
6.00 · 50.0%
Cu
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2784
eV/atom
Formation energy
-0.3130
eV/atom
Corrected total energy
-57.4754
eV
Raw total energy
-57.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
4.7329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Pm2Ga5Cu3 Pm2Ga5Ir3 Pm2(Ga3Ir)3 Cu

Computed at

2022-07-05 16:55:31.010263

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: agm005044862).

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 agm005044862
data_agm005044862
_cell_length_a     6.38243
_cell_length_b     6.15159
_cell_length_c     6.59739
_cell_angle_alpha  117.78878
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.15428
_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 0.75000 0.27889 0.55778 1.00000
  Pm2 Pm 0.25000 0.72111 0.44222 1.00000
  Ga1 Ga 0.25000 0.16916 0.33832 1.00000
  Ga2 Ga 0.00000 0.28506 0.00000 1.00000
  Ga3 Ga 0.50000 0.71494 1.00000 1.00000
  Ga4 Ga 0.50000 0.28506 0.00000 1.00000
  Ga5 Ga 0.00000 0.71494 1.00000 1.00000
  Ga6 Ga 0.75000 0.83084 0.66168 1.00000
  Cu1 Cu 0.25000 0.96337 0.92674 1.00000
  Cu2 Cu 0.75000 0.03663 0.07326 1.00000
  Ir1 Ir 0.25000 0.37527 0.75054 1.00000
  Ir2 Ir 0.75000 0.62473 0.24946 1.00000
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