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In7Co3Rh4

Alexandria ALEX

Alex-ID: agm011966356 · Space group: C2/m (#12)

Basic Information

Formula
In7Co3Rh4
Alex-ID
agm011966356
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.12
ų
Cell a
6.9681
Å
Cell b
6.9681
Å
Cell c
8.9296
Å
α angle
71.24
°
β angle
71.24
°
γ angle
37.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Co3Rh4
In
7.00 · 50.0%
Co
3.00 · 21.4%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-0.0782
eV/atom
Corrected total energy
-71.2589
eV
Raw total energy
-71.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.6461
Total magnetisation
2.1582
μB

Additional Information

Prototype ID

A3B4C7_177_spg12

Decomposition

In5Rh4 In3Rh Co

Computed at

2024-06-24 11:19:57.336431

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: agm011966356).

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 agm011966356
data_agm011966356
_cell_length_a     6.96806
_cell_length_b     6.96806
_cell_length_c     8.92961
_cell_angle_alpha  71.23595
_cell_angle_beta   71.23595
_cell_angle_gamma  37.29776
_cell_volume       247.11892
_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 0.24715 0.24715 0.13019 1.00000
  In2 In 0.00219 0.00219 0.70208 1.00000
  In3 In 0.73947 0.73947 0.38405 1.00000
  In4 In 0.75285 0.75285 0.86981 1.00000
  In5 In 0.26053 0.26053 0.61595 1.00000
  In6 In 0.50000 0.50000 0.00000 1.00000
  In7 In 0.99781 0.99781 0.29792 1.00000
  Co1 Co 0.12770 0.12770 0.93000 1.00000
  Co2 Co 0.87230 0.87230 0.07000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.61845 0.61845 0.69207 1.00000
  Rh2 Rh 0.38155 0.38155 0.30793 1.00000
  Rh3 Rh 0.62125 0.62125 0.18831 1.00000
  Rh4 Rh 0.37875 0.37875 0.81169 1.00000
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