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Co3As2Rh

Alexandria ALEX

Alex-ID: agm039005778 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Co3As2Rh
Alex-ID
agm039005778
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
152.10
ų
Cell a
3.7272
Å
Cell b
5.8609
Å
Cell c
6.9629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3As2Rh
Co
6.00 · 50.0%
As
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-78.5453
eV
Raw total energy
-78.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.6355
Total magnetisation
2.2028
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

AsRh2 Co CoAs

Computed at

2025-04-13 14:36:02

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: agm039005778).

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 agm039005778
data_agm039005778
_cell_length_a     3.72719
_cell_length_b     5.86092
_cell_length_c     6.96290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.10310
_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 0.00000 0.46020 0.07287 1.00000
  Co2 Co 0.00000 0.96020 0.92713 1.00000
  Co3 Co 0.50000 0.64386 0.81444 1.00000
  Co4 Co 0.50000 0.14386 0.18556 1.00000
  Co5 Co 0.00000 0.35645 0.69065 1.00000
  Co6 Co 0.00000 0.85645 0.30935 1.00000
  As1 As 0.50000 0.75937 0.12066 1.00000
  As2 As 0.50000 0.25937 0.87934 1.00000
  As3 As 0.00000 0.24605 0.36775 1.00000
  As4 As 0.00000 0.74605 0.63225 1.00000
  Rh1 Rh 0.50000 0.53395 0.41873 1.00000
  Rh2 Rh 0.50000 0.03395 0.58127 1.00000
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