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CrH6Ru2Rh

Alexandria ALEX

Alex-ID: agm007945840 · Space group: C2/m (#12)

Basic Information

Formula
CrH6Ru2Rh
Alex-ID
agm007945840
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.40
ų
Cell a
4.5082
Å
Cell b
4.7774
Å
Cell c
4.9485
Å
α angle
85.70
°
β angle
117.01
°
γ angle
118.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrH6Ru2Rh
Cr
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-53.9047
eV
Raw total energy
-53.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
2.6961
Total magnetisation
2.6813
μB

Additional Information

Prototype ID

ABC2D6_370_spg71

Decomposition

H8Ru3 CrH2Ru H8Rh3 Ru

Computed at

2024-03-05 14:17:24.010085

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: agm007945840).

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 agm007945840
data_agm007945840
_cell_length_a     4.50823
_cell_length_b     4.77745
_cell_length_c     4.94850
_cell_angle_alpha  85.69774
_cell_angle_beta   117.01032
_cell_angle_gamma  118.14331
_cell_volume       82.40352
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.01331 0.20181 0.83993 1.00000
  H2 H 0.98669 0.79819 0.16007 1.00000
  H3 H 0.47360 0.80026 0.16017 1.00000
  H4 H 0.52805 0.79861 0.74186 1.00000
  H5 H 0.47195 0.20139 0.25814 1.00000
  H6 H 0.52640 0.19974 0.83983 1.00000
  Ru1 Ru 0.23716 0.58845 0.38568 1.00000
  Ru2 Ru 0.76284 0.41155 0.61432 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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