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Mg3CdGa2(AgS4)2

Alexandria ALEX

Alex-ID: agm010746372 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg3CdGa2(AgS4)2
Alex-ID
agm010746372
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.66
ų
Cell a
6.5854
Å
Cell b
6.8527
Å
Cell c
8.1471
Å
α angle
89.97
°
β angle
90.03
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3CdGa2(AgS4)2
Mg
3.00 · 18.8%
Cd
1.00 · 6.3%
Ga
2.00 · 12.5%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.1999
eV/atom
Corrected total energy
-69.6860
eV
Raw total energy
-64.3783
eV

Electronic Structure

Indirect band gap
1.8687
eV
Direct band gap
1.8687
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

GaAgS2 Cd2GaAgS4 MgS

Computed at

2024-04-13 19:56:54

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: agm010746372).

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 agm010746372
data_agm010746372
_cell_length_a     6.58536
_cell_length_b     6.85274
_cell_length_c     8.14714
_cell_angle_alpha  89.97082
_cell_angle_beta   90.03474
_cell_angle_gamma  89.97327
_cell_volume       367.66203
_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 0.99596 0.17280 0.24849 1.00000
  Mg2 Mg 0.49866 0.82291 0.74812 1.00000
  Mg3 Mg 0.49877 0.82547 0.25121 1.00000
  Cd1 Cd 0.99483 0.17229 0.75195 1.00000
  Ga1 Ga 0.49880 0.32235 0.49998 1.00000
  Ga2 Ga 0.99939 0.67764 0.00023 1.00000
  Ag1 Ag 0.99321 0.66327 0.49279 1.00000
  Ag2 Ag 0.49873 0.34334 0.00719 1.00000
  S1 S 0.14878 0.31778 0.49303 1.00000
  S2 S 0.64961 0.69165 0.00011 1.00000
  S3 S 0.60373 0.64384 0.49914 1.00000
  S4 S 0.10816 0.35896 0.00751 1.00000
  S5 S 0.60572 0.16872 0.73606 1.00000
  S6 S 0.62201 0.16592 0.27031 1.00000
  S7 S 0.12300 0.81842 0.76411 1.00000
  S8 S 0.12305 0.83465 0.22979 1.00000
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