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Co3(H3Rh)2

Alexandria ALEX

Alex-ID: agm006572071 · Space group: C2/m (#12)

Basic Information

Formula
Co3(H3Rh)2
Alex-ID
agm006572071
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.45
ų
Cell a
4.4973
Å
Cell b
4.6933
Å
Cell c
4.6982
Å
α angle
59.96
°
β angle
71.58
°
γ angle
80.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(H3Rh)2
Co
3.00 · 27.3%
H
6.00 · 54.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-55.2790
eV
Raw total energy
-55.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.7716
Total magnetisation
4.2395
μB

Additional Information

Prototype ID

A2B3C6_768_spg12

Decomposition

Co2H H8Rh3 Co

Computed at

2024-02-28 08:13:29.171782

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: agm006572071).

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 agm006572071
data_agm006572071
_cell_length_a     4.49729
_cell_length_b     4.69325
_cell_length_c     4.69818
_cell_angle_alpha  59.96184
_cell_angle_beta   71.57528
_cell_angle_gamma  80.92389
_cell_volume       81.44512
_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 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.99994 0.18058 0.15928 1.00000
  Co3 Co 0.00006 0.81942 0.84072 1.00000
  H1 H 0.75057 0.81603 0.60373 1.00000
  H2 H 0.75679 0.50000 0.22999 1.00000
  H3 H 0.75119 0.18549 0.91774 1.00000
  H4 H 0.24321 0.50000 0.77001 1.00000
  H5 H 0.24881 0.81451 0.08226 1.00000
  H6 H 0.24943 0.18397 0.39627 1.00000
  Rh1 Rh 0.50043 0.16906 0.66539 1.00000
  Rh2 Rh 0.49957 0.83094 0.33461 1.00000
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