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Pm3Cd2Ir

Alexandria ALEX

Alex-ID: agm040951077 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm3Cd2Ir
Alex-ID
agm040951077
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.40
ų
Cell a
3.6444
Å
Cell b
3.6444
Å
Cell c
11.7755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Cd2Ir
Pm
3.00 · 50.0%
Cd
2.00 · 33.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.4385
eV/atom
Corrected total energy
-27.5912
eV
Raw total energy
-27.5912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
4.0084
Total magnetisation
0.3356
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Pm11Cd9Ir4 Pm4CdIr

Computed at

2025-04-13 15:22:44

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: agm040951077).

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 agm040951077
data_agm040951077
_cell_length_a     3.64442
_cell_length_b     3.64442
_cell_length_c     11.77555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.40078
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.63965 1.00000
  Pm3 Pm 0.00000 0.00000 0.36035 1.00000
  Cd1 Cd 0.50000 0.50000 0.82705 1.00000
  Cd2 Cd 0.50000 0.50000 0.17295 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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