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MnZn7Au4

Alexandria ALEX

Alex-ID: agm006089201 · Space group: P-1 (#2)

Basic Information

Formula
MnZn7Au4
Alex-ID
agm006089201
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.28
ų
Cell a
5.5674
Å
Cell b
7.5585
Å
Cell c
7.0214
Å
α angle
79.42
°
β angle
87.22
°
γ angle
41.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn7Au4
Mn
1.00 · 8.3%
Zn
7.00 · 58.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-32.7387
eV
Raw total energy
-32.7386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.0831
Total magnetisation
3.4547
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

Zn2Au ZnAu Mn

Computed at

2023-08-14 08:07:52.429013

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: agm006089201).

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 agm006089201
data_agm006089201
_cell_length_a     5.56736
_cell_length_b     7.55852
_cell_length_c     7.02144
_cell_angle_alpha  79.41879
_cell_angle_beta   87.21547
_cell_angle_gamma  41.15024
_cell_volume       189.27706
_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 0.75052 0.48848 0.00191 1.00000
  Zn2 Zn 0.24948 0.51152 0.99809 1.00000
  Zn3 Zn 0.99195 0.28271 0.66754 1.00000
  Zn4 Zn 0.00805 0.71729 0.33246 1.00000
  Zn5 Zn 0.20793 0.78493 0.67384 1.00000
  Zn6 Zn 0.50000 0.00000 0.00000 1.00000
  Zn7 Zn 0.79207 0.21507 0.32616 1.00000
  Au1 Au 0.49834 0.71613 0.33075 1.00000
  Au2 Au 0.50166 0.28387 0.66925 1.00000
  Au3 Au 0.70779 0.77695 0.68354 1.00000
  Au4 Au 0.29221 0.22305 0.31646 1.00000
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