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Pm2InIr2Rh5

Alexandria ALEX

Alex-ID: agm005142972 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2InIr2Rh5
Alex-ID
agm005142972
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
367.97
ų
Cell a
4.0798
Å
Cell b
9.4970
Å
Cell c
9.4970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2InIr2Rh5
Pm
4.00 · 20.0%
In
2.00 · 10.0%
Ir
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.3563
eV/atom
Corrected total energy
-140.6267
eV
Raw total energy
-140.6267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pm3Ir7Rh2 PmRh3 InRh

Computed at

2022-07-15 03:02:15.466673

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: agm005142972).

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 agm005142972
data_agm005142972
_cell_length_a     4.07976
_cell_length_b     9.49699
_cell_length_c     9.49699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.96528
_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 0.66783 0.16783 1.00000
  Pm2 Pm 0.00000 0.33217 0.83217 1.00000
  Pm3 Pm 0.00000 0.16783 0.33217 1.00000
  Pm4 Pm 0.00000 0.83217 0.66783 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.12975 0.62975 1.00000
  Ir2 Ir 0.00000 0.87025 0.37025 1.00000
  Ir3 Ir 0.00000 0.62975 0.87025 1.00000
  Ir4 Ir 0.00000 0.37025 0.12975 1.00000
  Rh1 Rh 0.50000 0.20615 0.06954 1.00000
  Rh2 Rh 0.50000 0.79385 0.93046 1.00000
  Rh3 Rh 0.50000 0.06954 0.79385 1.00000
  Rh4 Rh 0.50000 0.70615 0.43046 1.00000
  Rh5 Rh 0.50000 0.93046 0.20615 1.00000
  Rh6 Rh 0.50000 0.29385 0.56954 1.00000
  Rh7 Rh 0.50000 0.56954 0.70615 1.00000
  Rh8 Rh 0.50000 0.43046 0.29385 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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