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Mn2(ZnAu2)3

Alexandria ALEX

Alex-ID: agm003348263 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2(ZnAu2)3
Alex-ID
agm003348263
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.37
ų
Cell a
3.8211
Å
Cell b
3.8211
Å
Cell c
14.1883
Å
α angle
97.74
°
β angle
97.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2(ZnAu2)3
Mn
2.00 · 18.2%
Zn
3.00 · 27.3%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2203
eV/atom
Formation energy
0.0616
eV/atom
Corrected total energy
-41.1609
eV
Raw total energy
-41.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1236
Total magnetisation
8.3380
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

ZnAu Mn MnAu2

Computed at

2022-02-02 18:14:36.639819

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: agm003348263).

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 agm003348263
data_agm003348263
_cell_length_a     3.82108
_cell_length_b     3.82108
_cell_length_c     14.18835
_cell_angle_alpha  97.73871
_cell_angle_beta   97.73871
_cell_angle_gamma  90.00000
_cell_volume       203.36855
_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 0.32388 0.32388 0.64776 1.00000
  Mn2 Mn 0.67612 0.67612 0.35224 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.86298 0.86298 0.72596 1.00000
  Zn3 Zn 0.13702 0.13702 0.27404 1.00000
  Au1 Au 0.06982 0.56982 0.13964 1.00000
  Au2 Au 0.56982 0.06982 0.13964 1.00000
  Au3 Au 0.93018 0.43018 0.86036 1.00000
  Au4 Au 0.43018 0.93018 0.86036 1.00000
  Au5 Au 0.77324 0.77324 0.54648 1.00000
  Au6 Au 0.22676 0.22676 0.45352 1.00000
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