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Pm8Bi2Ir3

Alexandria ALEX

Alex-ID: agm005643304 · Space group: Cmmm (#65)

Basic Information

Formula
Pm8Bi2Ir3
Alex-ID
agm005643304
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
392.89
ų
Cell a
4.9671
Å
Cell b
10.0216
Å
Cell c
9.3477
Å
α angle
122.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Bi2Ir3
Pm
8.00 · 61.5%
Bi
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.5774
eV/atom
Corrected total energy
-79.8563
eV
Raw total energy
-79.8563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pm5Bi2Ir Pm5Ir3 PmBi

Computed at

2023-06-16 04:54:44.795980

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: agm005643304).

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 agm005643304
data_agm005643304
_cell_length_a     4.96714
_cell_length_b     10.02165
_cell_length_c     9.34774
_cell_angle_alpha  122.39861
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00000
_cell_volume       392.88854
_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 0.60619 0.21228 1.00000
  Pm2 Pm 1.00000 0.39381 0.78772 1.00000
  Pm3 Pm 1.00000 0.11074 0.22126 1.00000
  Pm4 Pm 0.00000 0.88926 0.77874 1.00000
  Pm5 Pm 0.50000 0.64705 0.78277 1.00000
  Pm6 Pm 0.50000 0.13539 0.78237 1.00000
  Pm7 Pm 0.50000 0.86461 0.21763 1.00000
  Pm8 Pm 0.50000 0.35295 0.21723 1.00000
  Bi1 Bi 0.50000 0.25648 0.51247 1.00000
  Bi2 Bi 0.50000 0.74352 0.48753 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25069 0.99987 1.00000
  Ir3 Ir 0.00000 0.74931 0.00013 1.00000
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