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Pm8InIr2

Alexandria ALEX

Alex-ID: agm003535964 · Space group: C2/m (#12)

Basic Information

Formula
Pm8InIr2
Alex-ID
agm003535964
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.08
ų
Cell a
5.5831
Å
Cell b
8.1597
Å
Cell c
8.1597
Å
α angle
113.76
°
β angle
97.23
°
γ angle
97.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8InIr2
Pm
8.00 · 72.7%
In
1.00 · 9.1%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.3430
eV/atom
Corrected total energy
-62.2693
eV
Raw total energy
-62.2693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Pm3Ir Pm4InIr Pm

Computed at

2022-03-15 10:10:40.862895

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: agm003535964).

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 agm003535964
data_agm003535964
_cell_length_a     5.58311
_cell_length_b     8.15967
_cell_length_c     8.15967
_cell_angle_alpha  113.75784
_cell_angle_beta   97.22834
_cell_angle_gamma  97.22834
_cell_volume       331.08037
_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 0.93528 0.92877 0.67388 1.00000
  Pm2 Pm 0.93528 0.67388 0.92877 1.00000
  Pm3 Pm 0.30166 0.60952 0.60952 1.00000
  Pm4 Pm 0.50000 0.74950 0.25050 1.00000
  Pm5 Pm 0.50000 0.25050 0.74950 1.00000
  Pm6 Pm 0.69834 0.39048 0.39048 1.00000
  Pm7 Pm 0.06472 0.32612 0.07123 1.00000
  Pm8 Pm 0.06472 0.07123 0.32612 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.30687 0.69313 1.00000
  Ir2 Ir 0.00000 0.69313 0.30687 1.00000
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