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Pm3Al8Ir3

Alexandria ALEX

Alex-ID: agm005688477 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Al8Ir3
Alex-ID
agm005688477
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.80
ų
Cell a
4.4528
Å
Cell b
8.2376
Å
Cell c
8.4027
Å
α angle
64.46
°
β angle
74.64
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al8Ir3
Pm
3.00 · 21.4%
Al
8.00 · 57.1%
Ir
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.7281
eV/atom
Corrected total energy
-80.9926
eV
Raw total energy
-80.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
5.2953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Pm2Al3Ir Pm5Ir2 Pm2(Al3Ir)3

Computed at

2023-06-29 09:19:44.534961

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: agm005688477).

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 agm005688477
data_agm005688477
_cell_length_a     4.45276
_cell_length_b     8.23759
_cell_length_c     8.40269
_cell_angle_alpha  64.45660
_cell_angle_beta   74.63542
_cell_angle_gamma  74.31963
_cell_volume       263.79959
_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 0.28713 0.72971 0.69604 1.00000
  Pm2 Pm 0.71287 0.27029 0.30396 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.12916 0.16026 0.58142 1.00000
  Al2 Al 0.87084 0.83974 0.41858 1.00000
  Al3 Al 0.86016 0.43600 0.84369 1.00000
  Al4 Al 0.13984 0.56400 0.15631 1.00000
  Al5 Al 0.51037 0.65811 0.32115 1.00000
  Al6 Al 0.48963 0.34189 0.67885 1.00000
  Al7 Al 0.35072 0.03163 0.26692 1.00000
  Al8 Al 0.64928 0.96837 0.73308 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.66875 0.66569 0.99680 1.00000
  Ir3 Ir 0.33125 0.33431 0.00320 1.00000
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