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Pm(BIr)3

Alexandria ALEX

Alex-ID: agm005400528 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Pm(BIr)3
Alex-ID
agm005400528
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
206.00
ų
Cell a
5.9059
Å
Cell b
5.9059
Å
Cell c
5.9059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(BIr)3
B
6.00 · 42.9%
Pm
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
-0.4051
eV/atom
Corrected total energy
-108.4035
eV
Raw total energy
-108.4035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Pm2B10Ir Pm2B4Ir5 Pm(BIr)4

Computed at

2022-10-07 09:39:41

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: agm005400528).

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 agm005400528
data_agm005400528
_cell_length_a     5.90591
_cell_length_b     5.90591
_cell_length_c     5.90591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.99632
_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
  B1 B 0.25000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.50000 0.25000 1.00000
  B3 B 0.50000 0.75000 0.00000 1.00000
  B4 B 0.75000 0.00000 0.50000 1.00000
  B5 B 0.00000 0.50000 0.75000 1.00000
  B6 B 0.50000 0.25000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.25000 0.50000 1.00000
  Ir2 Ir 0.00000 0.75000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.75000 1.00000
  Ir4 Ir 0.75000 0.50000 0.00000 1.00000
  Ir5 Ir 0.50000 0.00000 0.25000 1.00000
  Ir6 Ir 0.25000 0.50000 0.00000 1.00000
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