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MnZnCu4(GeS4)2

Alexandria ALEX

Alex-ID: agm010345053 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula
MnZnCu4(GeS4)2
Alex-ID
agm010345053
Elements
5
Sites
16
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
307.08
ų
Cell a
5.3743
Å
Cell b
5.3743
Å
Cell c
10.6316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnCu4(GeS4)2
Mn
1.00 · 6.3%
Zn
1.00 · 6.3%
Cu
4.00 · 25.0%
Ge
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.7438
eV/atom
Corrected total energy
-81.2428
eV
Raw total energy
-75.9351
eV

Electronic Structure

Indirect band gap
0.0730
eV
Direct band gap
0.0730
eV
DOS at Fermi level
0.6350
Total magnetisation
4.9914
μB

Additional Information

Prototype ID

ABC2D4E8_30_spg6

Decomposition

Cu5Ge2S7 ZnCu2GeS4 Mn2CuS4 Ge Cu

Computed at

2025-02-13 09:58:28

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: agm010345053).

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 agm010345053
data_agm010345053
_cell_length_a     5.37433
_cell_length_b     5.37433
_cell_length_c     10.63156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.07617
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.75014 1.00000
  Cu2 Cu 0.00000 0.50000 0.24986 1.00000
  Cu3 Cu 0.00000 0.50000 0.75014 1.00000
  Cu4 Cu 0.50000 0.00000 0.24986 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74214 0.74214 0.62782 1.00000
  S2 S 0.24005 0.24005 0.12842 1.00000
  S3 S 0.25786 0.25786 0.62782 1.00000
  S4 S 0.75995 0.75995 0.12842 1.00000
  S5 S 0.75995 0.24005 0.87158 1.00000
  S6 S 0.25786 0.74214 0.37218 1.00000
  S7 S 0.24005 0.75995 0.87158 1.00000
  S8 S 0.74214 0.25786 0.37218 1.00000
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