Navigation

HEAS Data Platform · Materials Science Database

Ag2GeAuS4

Alexandria ALEX

Alex-ID: agm004773399 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Ag2GeAuS4
Alex-ID
agm004773399
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
182.53
ų
Cell a
5.6687
Å
Cell b
5.6687
Å
Cell c
6.9521
Å
α angle
114.06
°
β angle
114.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2GeAuS4
Ag
2.00 · 25.0%
Ge
1.00 · 12.5%
Au
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.4384
eV/atom
Corrected total energy
-33.6143
eV
Raw total energy
-30.9605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5558
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

Ag2GeS3 AuS

Computed at

2023-02-08 02:08:07.645260

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: agm004773399).

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 agm004773399
data_agm004773399
_cell_length_a     5.66875
_cell_length_b     5.66875
_cell_length_c     6.95209
_cell_angle_alpha  114.06045
_cell_angle_beta   114.06045
_cell_angle_gamma  89.99961
_cell_volume       182.53053
_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
  Ag1 Ag 0.74999 0.25002 0.50000 1.00000
  Ag2 Ag 0.25002 0.74999 0.50000 1.00000
  Ge1 Ge 0.49988 0.49988 0.99980 1.00000
  Au1 Au 0.00034 0.00034 0.00065 1.00000
  S1 S 0.61784 0.61784 0.77184 1.00000
  S2 S 0.38236 0.84586 0.22824 1.00000
  S3 S 0.84586 0.38236 0.22824 1.00000
  S4 S 0.15398 0.15398 0.77180 1.00000
Get direct link