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Pm4In3Ir

Alexandria ALEX

Alex-ID: agm005994304 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4In3Ir
Alex-ID
agm005994304
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.90
ų
Cell a
3.6424
Å
Cell b
3.6424
Å
Cell c
16.1977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4In3Ir
In
3.00 · 37.5%
Ir
1.00 · 12.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.5171
eV/atom
Corrected total energy
-40.3094
eV
Raw total energy
-40.3094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
4.8736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Pm11In9Ir4 Pm4InIr PmIn

Computed at

2023-09-26 07:29:24.512158

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: agm005994304).

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 agm005994304
data_agm005994304
_cell_length_a     3.64244
_cell_length_b     3.64244
_cell_length_c     16.19770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.90136
_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
  In1 In 0.50000 0.50000 0.23902 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.76098 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.89780 1.00000
  Pm2 Pm 0.00000 0.00000 0.10220 1.00000
  Pm3 Pm 0.00000 0.00000 0.36782 1.00000
  Pm4 Pm 0.00000 0.00000 0.63218 1.00000
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