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CrCo(H3Rh)2

Alexandria ALEX

Alex-ID: agm007965802 · Space group: C2/c (#15)

Basic Information

Formula
CrCo(H3Rh)2
Alex-ID
agm007965802
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
146.61
ų
Cell a
6.6457
Å
Cell b
6.6457
Å
Cell c
4.3822
Å
α angle
60.75
°
β angle
60.75
°
γ angle
80.56
°

Composition

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

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-101.5142
eV
Raw total energy
-101.5142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
12.5674
Total magnetisation
5.6679
μB

Additional Information

Prototype ID

ABC2D6_426_spg15

Decomposition

Co2H CrHRh CrH H8Rh3

Computed at

2024-03-05 15:02:59.352181

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: agm007965802).

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 agm007965802
data_agm007965802
_cell_length_a     6.64570
_cell_length_b     6.64570
_cell_length_c     4.38220
_cell_angle_alpha  60.74580
_cell_angle_beta   60.74580
_cell_angle_gamma  80.56041
_cell_volume       146.60796
_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 0.24488 0.75512 0.25000 1.00000
  Cr2 Cr 0.75512 0.24488 0.75000 1.00000
  Co1 Co 0.58536 0.41464 0.25000 1.00000
  Co2 Co 0.41464 0.58536 0.75000 1.00000
  H1 H 0.85124 0.46246 0.87376 1.00000
  H2 H 0.53754 0.14876 0.62624 1.00000
  H3 H 0.14876 0.53754 0.12624 1.00000
  H4 H 0.46246 0.85124 0.37376 1.00000
  H5 H 0.06456 0.21836 0.65939 1.00000
  H6 H 0.78164 0.93544 0.84061 1.00000
  H7 H 0.93544 0.78164 0.34061 1.00000
  H8 H 0.21836 0.06456 0.15939 1.00000
  H9 H 0.32691 0.46139 0.57246 1.00000
  H10 H 0.53861 0.67309 0.92754 1.00000
  H11 H 0.67309 0.53861 0.42754 1.00000
  H12 H 0.46139 0.32691 0.07246 1.00000
  Rh1 Rh 0.29005 0.05658 0.49641 1.00000
  Rh2 Rh 0.94342 0.70995 0.00359 1.00000
  Rh3 Rh 0.70995 0.94342 0.50359 1.00000
  Rh4 Rh 0.05658 0.29005 0.99641 1.00000
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