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Mn3Al2Zn(CuS4)2

Alexandria ALEX

Alex-ID: agm010735199 · Space group: P1 (#1)

Basic Information

Formula
Mn3Al2Zn(CuS4)2
Alex-ID
agm010735199
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.04
ų
Cell a
6.3139
Å
Cell b
6.6370
Å
Cell c
7.6612
Å
α angle
90.03
°
β angle
89.95
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Al2Zn(CuS4)2
Mn
3.00 · 18.8%
Al
2.00 · 12.5%
Zn
1.00 · 6.3%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.0365
eV/atom
Corrected total energy
-94.2012
eV
Raw total energy
-88.8935
eV

Electronic Structure

Indirect band gap
0.7043
eV
Direct band gap
0.7837
eV
DOS at Fermi level
-0.0448
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

MnS AlCuS2 ZnS

Computed at

2024-05-03 11:38:16.026651

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: agm010735199).

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 agm010735199
data_agm010735199
_cell_length_a     6.31393
_cell_length_b     6.63696
_cell_length_c     7.66120
_cell_angle_alpha  90.02991
_cell_angle_beta   89.94946
_cell_angle_gamma  89.94295
_cell_volume       321.04447
_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 0.99711 0.82828 0.75104 1.00000
  Mn2 Mn 0.49303 0.16725 0.25104 1.00000
  Mn3 Mn 0.49517 0.17095 0.74871 1.00000
  Al1 Al 0.50066 0.66911 0.49742 1.00000
  Al2 Al 0.99744 0.33145 0.00269 1.00000
  Zn1 Zn 0.99615 0.82878 0.24906 1.00000
  Cu1 Cu 0.99765 0.34159 0.50049 1.00000
  Cu2 Cu 0.49459 0.66082 0.99986 1.00000
  S1 S 0.13836 0.66611 0.49593 1.00000
  S2 S 0.63754 0.33814 0.00112 1.00000
  S3 S 0.62996 0.35045 0.49870 1.00000
  S4 S 0.12718 0.65201 0.00409 1.00000
  S5 S 0.62074 0.82503 0.25107 1.00000
  S6 S 0.61296 0.82409 0.74606 1.00000
  S7 S 0.11175 0.16910 0.24837 1.00000
  S8 S 0.11208 0.17685 0.75435 1.00000
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