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Co2H2Rh3

Alexandria ALEX

Alex-ID: agm006286328 · Space group: P2/m (#10)

Basic Information

Formula
Co2H2Rh3
Alex-ID
agm006286328
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
72.23
ų
Cell a
2.7390
Å
Cell b
4.2742
Å
Cell c
6.5438
Å
α angle
70.53
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2H2Rh3
Co
2.00 · 28.6%
H
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-42.5211
eV
Raw total energy
-42.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
6.4202
Total magnetisation
5.2995
μB

Additional Information

Prototype ID

A2B2C3_1631_spg71

Decomposition

H8Rh3 Co Rh

Computed at

2024-02-22 16:26:54

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: agm006286328).

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 agm006286328
data_agm006286328
_cell_length_a     2.73896
_cell_length_b     4.27420
_cell_length_c     6.54380
_cell_angle_alpha  70.53403
_cell_angle_beta   89.98228
_cell_angle_gamma  90.00351
_cell_volume       72.22850
_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 0.00003 0.30258 0.88149 1.00000
  Co2 Co 0.99997 0.69742 0.11851 1.00000
  H1 H 0.00017 0.69697 0.61485 1.00000
  H2 H 0.99983 0.30303 0.38515 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.49970 0.13499 0.22778 1.00000
  Rh3 Rh 0.50030 0.86501 0.77222 1.00000
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