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MnZn2Au3

Alexandria ALEX

Alex-ID: agm033585679 · Space group: Cmmm (#65)

Basic Information

Formula
MnZn2Au3
Alex-ID
agm033585679
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
98.50
ų
Cell a
4.4013
Å
Cell b
3.4552
Å
Cell c
6.8542
Å
α angle
90.00
°
β angle
109.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn2Au3
Mn
1.00 · 16.7%
Zn
2.00 · 33.3%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.1396
eV/atom
Corrected total energy
-22.3955
eV
Raw total energy
-22.3955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
2.4659
Total magnetisation
4.2458
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

ZnAu Mn MnAu2

Computed at

2025-04-13 16:45:55

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: agm033585679).

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 agm033585679
data_agm033585679
_cell_length_a     4.40134
_cell_length_b     3.45515
_cell_length_c     6.85419
_cell_angle_alpha  90.00000
_cell_angle_beta   109.09799
_cell_angle_gamma  90.00000
_cell_volume       98.49672
_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
  Zn1 Zn 0.83631 0.00000 0.17154 1.00000
  Zn2 Zn 0.16369 0.00000 0.82846 1.00000
  Au1 Au 0.33274 0.50000 0.16490 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.66726 0.50000 0.83510 1.00000
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