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Mn3Au

Alexandria ALEX

Alex-ID: agm005489385 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Au
Alex-ID
agm005489385
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.63
ų
Cell a
8.3782
Å
Cell b
8.3782
Å
Cell c
8.3782
Å
α angle
153.66
°
β angle
153.66
°
γ angle
37.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Au
Mn
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
0.1612
eV/atom
Corrected total energy
-60.2825
eV
Raw total energy
-60.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.9000
Total magnetisation
9.0897
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

MnAu2 Mn

Computed at

2023-03-19 02:05:02.829474

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: agm005489385).

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 agm005489385
data_agm005489385
_cell_length_a     8.37824
_cell_length_b     8.37824
_cell_length_c     8.37824
_cell_angle_alpha  153.65678
_cell_angle_beta   153.65678
_cell_angle_gamma  37.59867
_cell_volume       115.63202
_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 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.11275 0.11275 0.00000 1.00000
  Mn3 Mn 0.88725 0.88725 0.00000 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.37775 0.37775 0.00000 1.00000
  Au2 Au 0.62225 0.62225 0.00000 1.00000
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