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Pm8CuIr3Br4

Alexandria ALEX

Alex-ID: agm004714848 · Space group: R-3m (#166)

Basic Information

Formula
Pm8CuIr3Br4
Alex-ID
agm004714848
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
460.41
ų
Cell a
8.2890
Å
Cell b
9.1004
Å
Cell c
8.2888
Å
α angle
117.12
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8CuIr3Br4
Pm
8.00 · 50.0%
Cu
1.00 · 6.3%
Ir
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.9995
eV/atom
Corrected total energy
-91.4314
eV
Raw total energy
-91.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
8.3931
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

PmCu Pm5Ir2 Pm2CuIr Pm3IrBr3

Computed at

2023-02-03 13:20:53.533873

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: agm004714848).

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 agm004714848
data_agm004714848
_cell_length_a     8.28901
_cell_length_b     9.10045
_cell_length_c     8.28880
_cell_angle_alpha  117.11798
_cell_angle_beta   120.00083
_cell_angle_gamma  90.00000
_cell_volume       460.40679
_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 0.23534 0.69535 0.96034 1.00000
  Pm2 Pm 0.23532 0.69535 0.47063 1.00000
  Pm3 Pm 0.26770 0.30343 0.53541 1.00000
  Pm4 Pm 0.72500 0.69535 0.96034 1.00000
  Pm5 Pm 0.27500 0.30465 0.03966 1.00000
  Pm6 Pm 0.73230 0.69657 0.46459 1.00000
  Pm7 Pm 0.76468 0.30465 0.52937 1.00000
  Pm8 Pm 0.76466 0.30465 0.03966 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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