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Mg4PaIr5

Alexandria ALEX

Alex-ID: agm063060784 · Space group: C2/m (#12)

Basic Information

Formula
Mg4PaIr5
Alex-ID
agm063060784
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.65
ų
Cell a
7.1703
Å
Cell b
7.1703
Å
Cell c
5.5545
Å
α angle
74.42
°
β angle
74.42
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4PaIr5
Mg
4.00 · 40.0%
Pa
1.00 · 10.0%
Ir
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.5366
eV/atom
Corrected total energy
-65.5476
eV
Raw total energy
-65.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0815
eV
DOS at Fermi level
2.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_288_spg12

Decomposition

Mg3Ir PaIr3 MgIr

Computed at

2024-11-07 22:04:01.708409

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: agm063060784).

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 agm063060784
data_agm063060784
_cell_length_a     7.17032
_cell_length_b     7.17032
_cell_length_c     5.55446
_cell_angle_alpha  74.42434
_cell_angle_beta   74.42434
_cell_angle_gamma  36.95326
_cell_volume       164.65332
_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
  Mg1 Mg 0.79614 0.79614 0.29179 1.00000
  Mg2 Mg 0.60376 0.60376 0.08742 1.00000
  Mg3 Mg 0.39624 0.39624 0.91258 1.00000
  Mg4 Mg 0.20386 0.20386 0.70821 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.80096 0.80096 0.79421 1.00000
  Ir2 Ir 0.60373 0.60373 0.60131 1.00000
  Ir3 Ir 0.39627 0.39627 0.39869 1.00000
  Ir4 Ir 0.19904 0.19904 0.20579 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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