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CrHRh3

Alexandria ALEX

Alex-ID: agm006678221 · Space group: Imma (#74)

Basic Information

Formula
CrHRh3
Alex-ID
agm006678221
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
114.65
ų
Cell a
5.4474
Å
Cell b
5.4474
Å
Cell c
5.4474
Å
α angle
119.91
°
β angle
119.69
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrHRh3
Cr
2.00 · 20.0%
H
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.1159
eV/atom
Corrected total energy
-70.9939
eV
Raw total energy
-70.9939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.5075
Total magnetisation
3.1442
μB

Additional Information

Prototype ID

ABC3_4830_spg74

Decomposition

CrHRh H8Rh3 Cr2HRh6

Computed at

2024-04-07 08:53:55

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: agm006678221).

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 agm006678221
data_agm006678221
_cell_length_a     5.44742
_cell_length_b     5.44742
_cell_length_c     5.44742
_cell_angle_alpha  119.90891
_cell_angle_beta   119.68625
_cell_angle_gamma  90.35107
_cell_volume       114.65008
_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 0.27007 0.25000 0.02007 1.00000
  Cr2 Cr 0.72993 0.75000 0.97993 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.25486 0.75000 0.50486 1.00000
  Rh2 Rh 0.74514 0.25000 0.49514 1.00000
  Rh3 Rh 0.74675 0.24675 0.00000 1.00000
  Rh4 Rh 0.74675 0.74675 0.50000 1.00000
  Rh5 Rh 0.25325 0.75325 0.00000 1.00000
  Rh6 Rh 0.25325 0.25325 0.50000 1.00000
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