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Co3Rh2

Alexandria ALEX

Alex-ID: agm007933103 · Space group: P2_1/m (#11)

Basic Information

Formula
Co3Rh2
Alex-ID
agm007933103
Elements
2
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
124.68
ų
Cell a
3.6915
Å
Cell b
5.7883
Å
Cell c
5.8353
Å
α angle
90.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Rh2
Co
6.00 · 60.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-71.4290
eV
Raw total energy
-71.4290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.9228
Total magnetisation
12.8744
μB

Additional Information

Prototype ID

A2B3_996_spg36

Decomposition

Rh Co

Computed at

2024-03-11 16:07:29.615697

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: agm007933103).

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 agm007933103
data_agm007933103
_cell_length_a     3.69146
_cell_length_b     5.78832
_cell_length_c     5.83531
_cell_angle_alpha  90.32535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.68299
_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 0.75000 0.55208 0.85841 1.00000
  Co2 Co 0.25000 0.44792 0.14159 1.00000
  Co3 Co 0.75000 0.94536 0.66394 1.00000
  Co4 Co 0.25000 0.05464 0.33606 1.00000
  Co5 Co 0.25000 0.84861 0.95226 1.00000
  Co6 Co 0.75000 0.15139 0.04774 1.00000
  Rh1 Rh 0.75000 0.33977 0.44234 1.00000
  Rh2 Rh 0.25000 0.66023 0.55766 1.00000
  Rh3 Rh 0.75000 0.75925 0.24221 1.00000
  Rh4 Rh 0.25000 0.24075 0.75779 1.00000
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