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MnZn3Fe2(AuS4)2

Alexandria ALEX

Alex-ID: agm010741547 · Space group: P1 (#1)

Basic Information

Formula
MnZn3Fe2(AuS4)2
Alex-ID
agm010741547
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.18
ų
Cell a
6.4393
Å
Cell b
6.6854
Å
Cell c
7.7167
Å
α angle
89.91
°
β angle
89.77
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn3Fe2(AuS4)2
Mn
1.00 · 6.3%
Zn
3.00 · 18.8%
Fe
2.00 · 12.5%
Au
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
-0.7007
eV/atom
Corrected total energy
-80.7151
eV
Raw total energy
-75.4074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.1315
Total magnetisation
13.4919
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

FeS Mn5S8 FeS2 ZnS Au

Computed at

2024-07-13 23:24:41.364570

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: agm010741547).

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 agm010741547
data_agm010741547
_cell_length_a     6.43926
_cell_length_b     6.68537
_cell_length_c     7.71665
_cell_angle_alpha  89.91137
_cell_angle_beta   89.76833
_cell_angle_gamma  89.55848
_cell_volume       332.17999
_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 0.00066 0.83055 0.25125 1.00000
  Zn1 Zn 0.99715 0.83668 0.75071 1.00000
  Zn2 Zn 0.49927 0.16928 0.24854 1.00000
  Zn3 Zn 0.49742 0.16373 0.75151 1.00000
  Fe1 Fe 0.50167 0.67265 0.50286 1.00000
  Fe2 Fe 0.99610 0.32154 0.99687 1.00000
  Au1 Au 0.98200 0.34351 0.49268 1.00000
  Au2 Au 0.47952 0.66996 0.00686 1.00000
  S1 S 0.14541 0.68301 0.50521 1.00000
  S2 S 0.64186 0.31507 0.99846 1.00000
  S3 S 0.60042 0.34303 0.50063 1.00000
  S4 S 0.10043 0.65058 0.99606 1.00000
  S5 S 0.62847 0.83765 0.26484 1.00000
  S6 S 0.63061 0.83417 0.73846 1.00000
  S7 S 0.13257 0.16460 0.23541 1.00000
  S8 S 0.12884 0.16399 0.75964 1.00000
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