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Te2AuS3

Alexandria ALEX

Alex-ID: agm005691966 · Space group: C2/m (#12)

Basic Information

Formula
Te2AuS3
Alex-ID
agm005691966
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.18
ų
Cell a
3.7864
Å
Cell b
8.1548
Å
Cell c
11.2969
Å
α angle
77.03
°
β angle
80.35
°
γ angle
76.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2AuS3
Te
4.00 · 33.3%
Au
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.2275
eV/atom
Corrected total energy
-46.6159
eV
Raw total energy
-42.6351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
3.5253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3024_spg12

Decomposition

Te2Au AuS TeS2

Computed at

2023-08-25 05:12:55.334387

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: agm005691966).

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 agm005691966
data_agm005691966
_cell_length_a     3.78642
_cell_length_b     8.15478
_cell_length_c     11.29694
_cell_angle_alpha  77.03368
_cell_angle_beta   80.35238
_cell_angle_gamma  76.57579
_cell_volume       328.17561
_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
  Te1 Te 0.84694 0.44343 0.86270 1.00000
  Te2 Te 0.15306 0.55657 0.13730 1.00000
  Te3 Te 0.58571 0.21017 0.61840 1.00000
  Te4 Te 0.41429 0.78983 0.38160 1.00000
  Au1 Au 0.37153 0.56955 0.68738 1.00000
  Au2 Au 0.62847 0.43045 0.31262 1.00000
  S1 S 0.06463 0.10333 0.76741 1.00000
  S2 S 0.93537 0.89667 0.23259 1.00000
  S3 S 0.67834 0.70021 0.94312 1.00000
  S4 S 0.32166 0.29979 0.05688 1.00000
  S5 S 0.84778 0.73213 0.57230 1.00000
  S6 S 0.15222 0.26787 0.42770 1.00000
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