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Fe4Ir2Rh3

Alexandria ALEX

Alex-ID: agm005691738 · Space group: Pnnm (#58)

Basic Information

Formula
Fe4Ir2Rh3
Alex-ID
agm005691738
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
250.35
ų
Cell a
4.2811
Å
Cell b
5.1090
Å
Cell c
11.4461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ir2Rh3
Fe
8.00 · 44.4%
Ir
4.00 · 22.2%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.1587
eV/atom
Corrected total energy
-144.3976
eV
Raw total energy
-144.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
28.1727
Total magnetisation
23.7382
μB

Additional Information

Prototype ID

A2B3C4_214_spg58

Decomposition

FeIr2Rh Fe2(IrRh)3 Fe2Rh

Computed at

2023-06-27 00:34:43.972281

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: agm005691738).

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 agm005691738
data_agm005691738
_cell_length_a     4.28111
_cell_length_b     5.10903
_cell_length_c     11.44613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.35383
_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
  Fe1 Fe 0.50000 0.13691 0.89419 1.00000
  Fe2 Fe 0.50000 0.86309 0.10581 1.00000
  Fe3 Fe 0.00000 0.14255 0.20477 1.00000
  Fe4 Fe 0.00000 0.36309 0.39419 1.00000
  Fe5 Fe 0.50000 0.64255 0.29523 1.00000
  Fe6 Fe 0.00000 0.85745 0.79523 1.00000
  Fe7 Fe 0.00000 0.63691 0.60581 1.00000
  Fe8 Fe 0.50000 0.35745 0.70477 1.00000
  Ir1 Ir 0.00000 0.85315 0.40278 1.00000
  Ir2 Ir 0.50000 0.35315 0.09722 1.00000
  Ir3 Ir 0.00000 0.14685 0.59722 1.00000
  Ir4 Ir 0.50000 0.64685 0.90278 1.00000
  Rh1 Rh 0.00000 0.36640 0.82429 1.00000
  Rh2 Rh 0.50000 0.86640 0.67571 1.00000
  Rh3 Rh 0.00000 0.63360 0.17571 1.00000
  Rh4 Rh 0.50000 0.13360 0.32429 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
  Rh6 Rh 0.50000 0.50000 0.50000 1.00000
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