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Pm2Al5Ni2Ir

Alexandria ALEX

Alex-ID: agm005140417 · Space group: P4/mbm (#127)

Basic Information

Formula
Pm2Al5Ni2Ir
Alex-ID
agm005140417
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
350.37
ų
Cell a
3.8660
Å
Cell b
9.5200
Å
Cell c
9.5200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al5Ni2Ir
Pm
4.00 · 20.0%
Al
10.00 · 50.0%
Ni
4.00 · 20.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-0.5003
eV/atom
Corrected total energy
-107.3207
eV
Raw total energy
-107.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9069
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PmAl2Ni PmAl3Ni2 PmAlIr Pm2(Al3Ir)3

Computed at

2022-07-14 11:41:01.352939

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: agm005140417).

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 agm005140417
data_agm005140417
_cell_length_a     3.86595
_cell_length_b     9.51999
_cell_length_c     9.51999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.37195
_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 0.00000 0.68564 0.18564 1.00000
  Pm2 Pm 0.00000 0.31436 0.81436 1.00000
  Pm3 Pm 0.00000 0.18564 0.31436 1.00000
  Pm4 Pm 0.00000 0.81436 0.68564 1.00000
  Al1 Al 0.50000 0.19861 0.05001 1.00000
  Al2 Al 0.50000 0.80139 0.94999 1.00000
  Al3 Al 0.50000 0.05001 0.80139 1.00000
  Al4 Al 0.50000 0.69861 0.44999 1.00000
  Al5 Al 0.50000 0.94999 0.19861 1.00000
  Al6 Al 0.50000 0.30139 0.55001 1.00000
  Al7 Al 0.50000 0.55001 0.69861 1.00000
  Al8 Al 0.50000 0.44999 0.30139 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.11049 0.61049 1.00000
  Ni2 Ni 0.00000 0.88951 0.38951 1.00000
  Ni3 Ni 0.00000 0.61049 0.88951 1.00000
  Ni4 Ni 0.00000 0.38951 0.11049 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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