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Mn3CoAs3Rh2

Alexandria ALEX

Alex-ID: agm005290992 · Space group: Amm2 (#38)

Basic Information

Formula
Mn3CoAs3Rh2
Alex-ID
agm005290992
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
128.02
ų
Cell a
6.4098
Å
Cell b
6.4098
Å
Cell c
3.6324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3CoAs3Rh2
Mn
3.00 · 33.3%
Co
1.00 · 11.1%
As
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.3164
eV/atom
Corrected total energy
-66.1319
eV
Raw total energy
-66.1319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
4.3978
Total magnetisation
9.5623
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

MnAsRh MnCoAs

Computed at

2023-04-21 03:14:40.965754

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: agm005290992).

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 agm005290992
data_agm005290992
_cell_length_a     6.40978
_cell_length_b     6.40978
_cell_length_c     3.63244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.93100
_cell_volume       128.01599
_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
  Mn1 Mn 0.41138 0.41138 0.50000 1.00000
  Mn2 Mn 0.59508 0.99760 0.50000 1.00000
  Mn3 Mn 0.99760 0.59508 0.50000 1.00000
  Co1 Co 0.73828 0.73828 0.00000 1.00000
  As1 As 0.67191 0.34749 0.00000 1.00000
  As2 As 0.34749 0.67191 0.00000 1.00000
  As3 As 0.97942 0.97942 0.50000 1.00000
  Rh1 Rh 0.25969 0.99925 0.00000 1.00000
  Rh2 Rh 0.99925 0.25969 0.00000 1.00000
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