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Mn2Au

Alexandria ALEX

Alex-ID: agm005455780 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mn2Au
Alex-ID
agm005455780
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
85.20
ų
Cell a
7.3219
Å
Cell b
7.3219
Å
Cell c
7.3219
Å
α angle
152.20
°
β angle
152.20
°
γ angle
39.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Au
Mn
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6287
eV/atom
Formation energy
0.5778
eV/atom
Corrected total energy
-39.7660
eV
Raw total energy
-39.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

MnAu2 Mn

Computed at

2023-03-21 13:03:55.821376

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: agm005455780).

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 agm005455780
data_agm005455780
_cell_length_a     7.32187
_cell_length_b     7.32187
_cell_length_c     7.32187
_cell_angle_alpha  152.20400
_cell_angle_beta   152.20400
_cell_angle_gamma  39.71547
_cell_volume       85.19770
_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 0.41658 0.41658 0.00000 1.00000
  Mn2 Mn 0.58342 0.58342 0.00000 1.00000
  Mn3 Mn 0.16658 0.66658 0.50000 1.00000
  Mn4 Mn 0.33342 0.83342 0.50000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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