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Mn5Au

Alexandria ALEX

Alex-ID: agm005455768 · Space group: Cm (#8)

Basic Information

Formula
Mn5Au
Alex-ID
agm005455768
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.80
ų
Cell a
5.0762
Å
Cell b
5.0762
Å
Cell c
6.2440
Å
α angle
73.70
°
β angle
73.70
°
γ angle
31.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Au
Mn
5.00 · 83.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2242
eV/atom
Formation energy
0.1988
eV/atom
Corrected total energy
-47.9326
eV
Raw total energy
-47.9326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.0771
Total magnetisation
4.2925
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

MnAu2 Mn

Computed at

2023-03-22 21:33:14.038192

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: agm005455768).

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 agm005455768
data_agm005455768
_cell_length_a     5.07625
_cell_length_b     5.07625
_cell_length_c     6.24400
_cell_angle_alpha  73.69958
_cell_angle_beta   73.69958
_cell_angle_gamma  31.22840
_cell_volume       79.79631
_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 0.62933 0.62933 0.27850 1.00000
  Mn2 Mn 0.33126 0.33126 0.37752 1.00000
  Mn3 Mn 0.95201 0.95201 0.60015 1.00000
  Mn4 Mn 0.66060 0.66060 0.65121 1.00000
  Mn5 Mn 0.27341 0.27341 0.90905 1.00000
  Au1 Au 0.98671 0.98671 0.01690 1.00000
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