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Mn3Co2Au

Alexandria ALEX

Alex-ID: agm034303313 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3Co2Au
Alex-ID
agm034303313
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
81.17
ų
Cell a
4.2364
Å
Cell b
3.0639
Å
Cell c
6.6031
Å
α angle
90.00
°
β angle
108.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Co2Au
Mn
3.00 · 50.0%
Co
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
0.0677
eV/atom
Corrected total energy
-44.6273
eV
Raw total energy
-44.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
2.8360
Total magnetisation
13.7143
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Mn3Co2 Co MnAu2

Computed at

2025-04-14 03:34:14

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: agm034303313).

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 agm034303313
data_agm034303313
_cell_length_a     4.23635
_cell_length_b     3.06386
_cell_length_c     6.60312
_cell_angle_alpha  90.00000
_cell_angle_beta   108.73271
_cell_angle_gamma  90.00000
_cell_volume       81.16566
_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 0.32111 0.50000 0.14223 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.67889 0.50000 0.85777 1.00000
  Co1 Co 0.83450 0.00000 0.16908 1.00000
  Co2 Co 0.16550 0.00000 0.83092 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
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