Navigation

HEAS Data Platform · Materials Science Database

Pm8Ga2Ir

Alexandria ALEX

Alex-ID: agm005936615 · Space group: Immm (#71)

Basic Information

Formula
Pm8Ga2Ir
Alex-ID
agm005936615
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
308.95
ų
Cell a
5.3307
Å
Cell b
7.0056
Å
Cell c
9.3712
Å
α angle
111.95
°
β angle
106.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ga2Ir
Ir
1.00 · 9.1%
Ga
2.00 · 18.2%
Pm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-56.1526
eV
Raw total energy
-56.1526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

Pm3Ir Pm5Ga3 Pm

Computed at

2023-10-18 07:52:39.535507

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: agm005936615).

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 agm005936615
data_agm005936615
_cell_length_a     5.33067
_cell_length_b     7.00558
_cell_length_c     9.37121
_cell_angle_alpha  111.95053
_cell_angle_beta   106.52403
_cell_angle_gamma  89.99998
_cell_volume       308.95471
_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
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.18479 0.68480 0.36958 1.00000
  Ga2 Ga 0.81521 0.31520 0.63042 1.00000
  Pm1 Pm 0.63039 0.86549 0.26077 1.00000
  Pm2 Pm 0.36960 0.60473 0.73919 1.00000
  Pm3 Pm 0.19830 0.19828 0.39659 1.00000
  Pm4 Pm 0.00001 0.24881 0.00001 1.00000
  Pm5 Pm 0.80170 0.80172 0.60341 1.00000
  Pm6 Pm 0.63040 0.39527 0.26081 1.00000
  Pm7 Pm 0.36961 0.13451 0.73923 1.00000
  Pm8 Pm 0.99999 0.75119 0.99999 1.00000
Get direct link