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MnAu4

Alexandria ALEX

Alex-ID: agm005407438 · Space group: R-3m (#166)

Basic Information

Formula
MnAu4
Alex-ID
agm005407438
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
88.82
ų
Cell a
11.2071
Å
Cell b
11.2071
Å
Cell c
11.2071
Å
α angle
15.61
°
β angle
15.61
°
γ angle
15.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAu4
Mn
1.00 · 20.0%
Au
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
0.0403
eV/atom
Corrected total energy
-22.0776
eV
Raw total energy
-22.0776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
1.5301
Total magnetisation
4.0043
μB

Additional Information

Prototype ID

AB4_321_spg166

Decomposition

MnAu4

Computed at

2023-03-17 18:07:13.332155

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: agm005407438).

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 agm005407438
data_agm005407438
_cell_length_a     11.20715
_cell_length_b     11.20715
_cell_length_c     11.20715
_cell_angle_alpha  15.61079
_cell_angle_beta   15.61079
_cell_angle_gamma  15.61079
_cell_volume       88.82302
_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 0.50000 0.50000 1.00000
  Au1 Au 0.89497 0.89497 0.89497 1.00000
  Au2 Au 0.29874 0.29874 0.29874 1.00000
  Au3 Au 0.70126 0.70126 0.70126 1.00000
  Au4 Au 0.10503 0.10503 0.10503 1.00000
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