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CrIn(H3Rh)2

Alexandria ALEX

Alex-ID: agm007889807 · Space group: C2/c (#15)

Basic Information

Formula
CrIn(H3Rh)2
Alex-ID
agm007889807
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
177.94
ų
Cell a
5.9493
Å
Cell b
5.9493
Å
Cell c
5.3449
Å
α angle
79.27
°
β angle
79.27
°
γ angle
100.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIn(H3Rh)2
Cr
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.0059
eV/atom
Corrected total energy
-93.1862
eV
Raw total energy
-93.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.3096
Total magnetisation
7.3888
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

CrH In(H4Rh)2 InRh H8Rh3

Computed at

2024-02-09 11:25:45

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: agm007889807).

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 agm007889807
data_agm007889807
_cell_length_a     5.94927
_cell_length_b     5.94927
_cell_length_c     5.34491
_cell_angle_alpha  79.27075
_cell_angle_beta   79.27075
_cell_angle_gamma  100.51542
_cell_volume       177.93974
_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
  Cr1 Cr 0.15313 0.84687 0.25000 1.00000
  Cr2 Cr 0.84687 0.15313 0.75000 1.00000
  In1 In 0.61439 0.38561 0.25000 1.00000
  In2 In 0.38561 0.61439 0.75000 1.00000
  H1 H 0.62924 0.06603 0.06126 1.00000
  H2 H 0.93397 0.37076 0.43874 1.00000
  H3 H 0.37076 0.93397 0.93874 1.00000
  H4 H 0.06603 0.62924 0.56126 1.00000
  H5 H 0.87797 0.82149 0.09691 1.00000
  H6 H 0.17851 0.12203 0.40309 1.00000
  H7 H 0.12203 0.17851 0.90309 1.00000
  H8 H 0.82149 0.87797 0.59691 1.00000
  H9 H 0.43206 0.75575 0.29103 1.00000
  H10 H 0.24425 0.56794 0.20897 1.00000
  H11 H 0.56794 0.24425 0.70897 1.00000
  H12 H 0.75575 0.43206 0.79103 1.00000
  Rh1 Rh 0.91196 0.68437 0.82298 1.00000
  Rh2 Rh 0.31563 0.08804 0.67702 1.00000
  Rh3 Rh 0.08804 0.31563 0.17702 1.00000
  Rh4 Rh 0.68437 0.91196 0.32298 1.00000
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