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MnZn4Au7

Alexandria ALEX

Alex-ID: agm003667136 · Space group: C2/m (#12)

Basic Information

Formula
MnZn4Au7
Alex-ID
agm003667136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.84
ų
Cell a
4.9681
Å
Cell b
8.4969
Å
Cell c
6.0424
Å
α angle
79.63
°
β angle
65.73
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn4Au7
Mn
1.00 · 8.3%
Zn
4.00 · 33.3%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.0233
eV/atom
Corrected total energy
-37.5042
eV
Raw total energy
-37.5042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
3.8357
Total magnetisation
4.3135
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Zn2Au3 ZnAu MnAu2

Computed at

2022-04-20 11:37:47.937225

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: agm003667136).

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 agm003667136
data_agm003667136
_cell_length_a     4.96806
_cell_length_b     8.49686
_cell_length_c     6.04242
_cell_angle_alpha  79.63257
_cell_angle_beta   65.72613
_cell_angle_gamma  73.00150
_cell_volume       221.83602
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.58453 0.22217 0.60876 1.00000
  Zn2 Zn 0.41547 0.77783 0.39124 1.00000
  Zn3 Zn 0.72912 0.67195 0.86981 1.00000
  Zn4 Zn 0.27088 0.32805 0.13019 1.00000
  Au1 Au 0.79041 0.90302 0.51616 1.00000
  Au2 Au 0.20959 0.09698 0.48384 1.00000
  Au3 Au 0.07575 0.67552 0.17298 1.00000
  Au4 Au 0.92425 0.32448 0.82702 1.00000
  Au5 Au 0.36227 0.53916 0.73630 1.00000
  Au6 Au 0.50000 0.00000 0.00000 1.00000
  Au7 Au 0.63773 0.46084 0.26370 1.00000
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