Navigation

HEAS Data Platform · Materials Science Database

Mn2Au3

Alexandria ALEX

Alex-ID: agm005409987 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Au3
Alex-ID
agm005409987
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.38
ų
Cell a
9.4296
Å
Cell b
9.4296
Å
Cell c
9.4296
Å
α angle
161.73
°
β angle
161.73
°
γ angle
25.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Au3
Mn
2.00 · 40.0%
Au
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
0.0787
eV/atom
Corrected total energy
-27.7775
eV
Raw total energy
-27.7775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
1.3033
Total magnetisation
6.9465
μB

Additional Information

Prototype ID

A2B3_80_spg139

Decomposition

MnAu2 Mn

Computed at

2023-03-17 17:49:40.823012

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: agm005409987).

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 agm005409987
data_agm005409987
_cell_length_a     9.42955
_cell_length_b     9.42955
_cell_length_c     9.42955
_cell_angle_alpha  161.72896
_cell_angle_beta   161.72896
_cell_angle_gamma  25.95106
_cell_volume       82.38307
_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 0.70573 0.70573 0.00000 1.00000
  Mn2 Mn 0.29427 0.29427 0.00000 1.00000
  Au1 Au 0.88747 0.88747 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.11253 0.11253 0.00000 1.00000
Get direct link