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Pm3InIr

Alexandria ALEX

Alex-ID: agm005802043 · Space group: Pnma (#62)

Basic Information

Formula
Pm3InIr
Alex-ID
agm005802043
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
567.36
ų
Cell a
4.9775
Å
Cell b
7.4355
Å
Cell c
15.3296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3InIr
Pm
12.00 · 60.0%
In
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.5286
eV/atom
Corrected total energy
-114.1018
eV
Raw total energy
-114.1018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

Pm11In9Ir4 Pm4InIr Pm5Ir3

Computed at

2023-07-04 08:58:29.250497

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: agm005802043).

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 agm005802043
data_agm005802043
_cell_length_a     4.97754
_cell_length_b     7.43551
_cell_length_c     15.32961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.35790
_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 0.25000 0.36568 0.54146 1.00000
  Pm2 Pm 0.75000 0.80541 0.22248 1.00000
  Pm3 Pm 0.75000 0.48742 0.89920 1.00000
  Pm4 Pm 0.75000 0.98742 0.60080 1.00000
  Pm5 Pm 0.75000 0.63432 0.45854 1.00000
  Pm6 Pm 0.25000 0.01258 0.39920 1.00000
  Pm7 Pm 0.25000 0.86568 0.95854 1.00000
  Pm8 Pm 0.75000 0.30541 0.27752 1.00000
  Pm9 Pm 0.25000 0.69459 0.72248 1.00000
  Pm10 Pm 0.25000 0.19459 0.77752 1.00000
  Pm11 Pm 0.75000 0.13432 0.04146 1.00000
  Pm12 Pm 0.25000 0.51258 0.10080 1.00000
  In1 In 0.75000 0.92022 0.82393 1.00000
  In2 In 0.25000 0.07978 0.17607 1.00000
  In3 In 0.75000 0.42022 0.67607 1.00000
  In4 In 0.25000 0.57978 0.32393 1.00000
  Ir1 Ir 0.25000 0.27259 0.95642 1.00000
  Ir2 Ir 0.25000 0.77259 0.54358 1.00000
  Ir3 Ir 0.75000 0.22741 0.45642 1.00000
  Ir4 Ir 0.75000 0.72741 0.04358 1.00000
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