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Pm4AlIr

Alexandria ALEX

Alex-ID: agm003746039 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Pm4AlIr
Alex-ID
agm003746039
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
363.52
ų
Cell a
7.1611
Å
Cell b
7.1611
Å
Cell c
8.7115
Å
α angle
114.27
°
β angle
114.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AlIr
Pm
8.00 · 66.7%
Al
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.2672
eV/atom
Corrected total energy
-66.4240
eV
Raw total energy
-66.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
15.7677
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Pm4AlIr

Computed at

2022-04-18 06:10:02.119064

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: agm003746039).

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 agm003746039
data_agm003746039
_cell_length_a     7.16109
_cell_length_b     7.16109
_cell_length_c     8.71153
_cell_angle_alpha  114.26845
_cell_angle_beta   114.26845
_cell_angle_gamma  90.00000
_cell_volume       363.51861
_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 0.14075 0.12500 0.75000 1.00000
  Pm2 Pm 0.87500 0.85925 0.25000 1.00000
  Pm3 Pm 0.14075 0.62500 0.75000 1.00000
  Pm4 Pm 0.37500 0.39075 0.25000 1.00000
  Pm5 Pm 0.60925 0.12500 0.75000 1.00000
  Pm6 Pm 0.60925 0.62500 0.75000 1.00000
  Pm7 Pm 0.37500 0.85925 0.25000 1.00000
  Pm8 Pm 0.87500 0.39075 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
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