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La2Pm2Ir3

Alexandria ALEX

Alex-ID: agm005552575 · Space group: I2_13 (#199)

Basic Information

Formula
La2Pm2Ir3
Alex-ID
agm005552575
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
353.28
ų
Cell a
7.7134
Å
Cell b
7.7134
Å
Cell c
7.7134
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm2Ir3
La
4.00 · 28.6%
Pm
4.00 · 28.6%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.6717
eV/atom
Corrected total energy
-101.2819
eV
Raw total energy
-101.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

La4Ir3 Pm5Ir3 LaIr

Computed at

2023-06-07 08:56:47.860422

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: agm005552575).

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 agm005552575
data_agm005552575
_cell_length_a     7.71339
_cell_length_b     7.71339
_cell_length_c     7.71339
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       353.27533
_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
  La1 La 0.50000 0.37832 0.50000 1.00000
  La2 La 1.00000 0.00000 0.37832 1.00000
  La3 La 0.62168 0.12168 0.12168 1.00000
  La4 La 0.87832 0.50000 1.00000 1.00000
  Pm1 Pm 1.00000 0.00000 0.87839 1.00000
  Pm2 Pm 0.50000 0.87839 0.50000 1.00000
  Pm3 Pm 0.12161 0.62161 0.62161 1.00000
  Pm4 Pm 0.37839 0.50000 1.00000 1.00000
  Ir1 Ir 0.75000 0.63933 0.38933 1.00000
  Ir2 Ir 0.25000 0.86067 0.11067 1.00000
  Ir3 Ir 0.61067 0.75000 0.86067 1.00000
  Ir4 Ir 0.88933 0.25000 0.63933 1.00000
  Ir5 Ir 0.36067 0.11067 0.75000 1.00000
  Ir6 Ir 0.13933 0.38933 0.25000 1.00000
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