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MgAl2Zn3(CuS4)2

Alexandria ALEX

Alex-ID: agm010744293 · Space group: P1 (#1)

Basic Information

Formula
MgAl2Zn3(CuS4)2
Alex-ID
agm010744293
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
317.07
ų
Cell a
6.2840
Å
Cell b
6.6028
Å
Cell c
7.6418
Å
α angle
90.02
°
β angle
90.08
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2Zn3(CuS4)2
Mg
1.00 · 6.3%
Al
2.00 · 12.5%
Zn
3.00 · 18.8%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.2028
eV/atom
Corrected total energy
-73.5042
eV
Raw total energy
-68.1965
eV

Electronic Structure

Indirect band gap
1.7734
eV
Direct band gap
1.7734
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

AlCuS2 ZnS MgS

Computed at

2024-04-07 15:32:25

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: agm010744293).

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 agm010744293
data_agm010744293
_cell_length_a     6.28399
_cell_length_b     6.60275
_cell_length_c     7.64181
_cell_angle_alpha  90.02069
_cell_angle_beta   90.07550
_cell_angle_gamma  90.04529
_cell_volume       317.07085
_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
  Mg1 Mg 0.00318 0.83149 0.75066 1.00000
  Al1 Al 0.50233 0.66949 0.49588 1.00000
  Al2 Al 0.99969 0.33044 0.00482 1.00000
  Zn1 Zn 0.00320 0.83123 0.24901 1.00000
  Zn2 Zn 0.50412 0.17263 0.74905 1.00000
  Zn3 Zn 0.50345 0.16819 0.25079 1.00000
  Cu1 Cu 0.00809 0.33904 0.49930 1.00000
  Cu2 Cu 0.50278 0.65778 0.00119 1.00000
  S1 S 0.86354 0.66279 0.49201 1.00000
  S2 S 0.36422 0.33113 0.00089 1.00000
  S3 S 0.37514 0.34499 0.49905 1.00000
  S4 S 0.87200 0.65092 0.00729 1.00000
  S5 S 0.39477 0.82839 0.74554 1.00000
  S6 S 0.38008 0.82845 0.25006 1.00000
  S7 S 0.87995 0.18364 0.75411 1.00000
  S8 S 0.88108 0.16947 0.25035 1.00000
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