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In3(FeRh)2

Alexandria ALEX

Alex-ID: agm009374609 · Space group: Cmcm (#63)

Basic Information

Formula
In3(FeRh)2
Alex-ID
agm009374609
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
241.91
ų
Cell a
10.9050
Å
Cell b
10.9050
Å
Cell c
7.5827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
164.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(FeRh)2
In
6.00 · 42.9%
Fe
4.00 · 28.6%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3183
eV/atom
Formation energy
0.0605
eV/atom
Corrected total energy
-79.0269
eV
Raw total energy
-79.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.6515
Total magnetisation
10.5009
μB

Additional Information

Prototype ID

A2B2C3_508_spg63

Decomposition

In5Rh4 In3Rh Fe

Computed at

2024-06-24 11:56:30.451329

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: agm009374609).

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 agm009374609
data_agm009374609
_cell_length_a     10.90498
_cell_length_b     10.90498
_cell_length_c     7.58267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  164.43836
_cell_volume       241.90888
_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 0.80033 0.19967 0.25000 1.00000
  In2 In 0.19967 0.80033 0.75000 1.00000
  In3 In 0.42933 0.57067 0.46660 1.00000
  In4 In 0.57067 0.42933 0.53340 1.00000
  In5 In 0.57067 0.42933 0.96660 1.00000
  In6 In 0.42933 0.57067 0.03340 1.00000
  Fe1 Fe 0.87311 0.12689 0.75000 1.00000
  Fe2 Fe 0.12689 0.87311 0.25000 1.00000
  Fe3 Fe 0.98754 0.01246 0.75000 1.00000
  Fe4 Fe 0.01246 0.98754 0.25000 1.00000
  Rh1 Rh 0.30667 0.69333 0.94870 1.00000
  Rh2 Rh 0.69333 0.30667 0.05130 1.00000
  Rh3 Rh 0.69333 0.30667 0.44870 1.00000
  Rh4 Rh 0.30667 0.69333 0.55130 1.00000
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