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In2Rh3

Alexandria ALEX

Alex-ID: agm012569484 · Space group: Immm (#71)

Basic Information

Formula
In2Rh3
Alex-ID
agm012569484
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
89.33
ų
Cell a
5.6997
Å
Cell b
5.6997
Å
Cell c
5.6997
Å
α angle
149.78
°
β angle
100.39
°
γ angle
87.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Rh3
In
2.00 · 40.0%
Rh
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2141
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-28.1566
eV
Raw total energy
-28.1566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_712_spg12

Decomposition

InRh Rh

Computed at

2024-06-24 11:26:51.590132

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: agm012569484).

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 agm012569484
data_agm012569484
_cell_length_a     5.69969
_cell_length_b     5.69969
_cell_length_c     5.69969
_cell_angle_alpha  149.77681
_cell_angle_beta   100.38807
_cell_angle_gamma  87.45606
_cell_volume       89.32632
_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 0.27494 0.77494 0.50000 1.00000
  In2 In 0.72506 0.22506 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.69473 0.50000 0.19473 1.00000
  Rh3 Rh 0.30527 0.50000 0.80527 1.00000
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