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PmPIr2

Alexandria ALEX

Alex-ID: agm005777314 · Space group: P4/nmm (#129)

Basic Information

Formula
PmPIr2
Alex-ID
agm005777314
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
147.65
ų
Cell a
3.9634
Å
Cell b
3.9634
Å
Cell c
9.3994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPIr2
Pm
2.00 · 25.0%
P
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.7562
eV/atom
Corrected total energy
-61.8149
eV
Raw total energy
-61.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2990
eV
DOS at Fermi level
3.0752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1059_spg11

Decomposition

PmPIr Pm2P3Ir5 PmIr2

Computed at

2023-07-13 07:51:34.197285

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: agm005777314).

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 agm005777314
data_agm005777314
_cell_length_a     3.96341
_cell_length_b     3.96341
_cell_length_c     9.39938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.65123
_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 0.50000 0.00000 0.21564 1.00000
  Pm2 Pm 0.00000 0.50000 0.78436 1.00000
  P1 P 0.50000 0.00000 0.64594 1.00000
  P2 P 0.00000 0.50000 0.35406 1.00000
  Ir1 Ir 0.50000 0.00000 0.88581 1.00000
  Ir2 Ir 0.00000 0.50000 0.11419 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.50000 1.00000
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