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Co2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006201797 · Space group: P-1 (#2)

Basic Information

Formula
Co2(H3Rh)3
Alex-ID
agm006201797
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.17
ų
Cell a
4.4769
Å
Cell b
4.5225
Å
Cell c
5.3123
Å
α angle
88.29
°
β angle
102.01
°
γ angle
118.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2(H3Rh)3
Co
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-64.5859
eV
Raw total energy
-64.5859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
8.3639
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C9_308_spg164

Decomposition

Co2H H8Rh3

Computed at

2024-02-01 20:57:10

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: agm006201797).

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 agm006201797
data_agm006201797
_cell_length_a     4.47693
_cell_length_b     4.52245
_cell_length_c     5.31230
_cell_angle_alpha  88.28754
_cell_angle_beta   102.01409
_cell_angle_gamma  118.48260
_cell_volume       92.16582
_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
  Co1 Co 0.27522 0.65150 0.79665 1.00000
  Co2 Co 0.72478 0.34850 0.20335 1.00000
  Rh1 Rh 0.42586 0.70732 0.31500 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.57414 0.29268 0.68500 1.00000
  H1 H 0.76445 0.58305 0.45787 1.00000
  H2 H 0.85176 0.05667 0.28584 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.14824 0.94333 0.71416 1.00000
  H5 H 0.64122 0.92265 0.67008 1.00000
  H6 H 0.35878 0.07735 0.32992 1.00000
  H7 H 0.23555 0.41695 0.54213 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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