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Tl2AgMoS4

Alexandria ALEX

Alex-ID: agm004766254 · Space group: I-4 (#82)

Basic Information

Formula
Tl2AgMoS4
Alex-ID
agm004766254
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
221.62
ų
Cell a
6.6060
Å
Cell b
6.6060
Å
Cell c
6.6060
Å
α angle
107.04
°
β angle
110.70
°
γ angle
110.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AgMoS4
Tl
2.00 · 25.0%
Ag
1.00 · 12.5%
Mo
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-0.6668
eV/atom
Corrected total energy
-40.2593
eV
Raw total energy
-37.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0743
eV
DOS at Fermi level
2.9356
Total magnetisation
1.0043
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

TlAgS Tl2S Tl2S5 MoS2

Computed at

2023-01-30 21:43:05.351920

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: agm004766254).

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 agm004766254
data_agm004766254
_cell_length_a     6.60603
_cell_length_b     6.60603
_cell_length_c     6.60603
_cell_angle_alpha  107.03785
_cell_angle_beta   110.70143
_cell_angle_gamma  110.70143
_cell_volume       221.62342
_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
  Tl1 Tl 0.50000 0.75000 0.25000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.25000 0.75000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  S1 S 0.65869 0.46466 0.52235 1.00000
  S2 S 0.05769 0.19403 0.53534 1.00000
  S3 S 0.94231 0.47765 0.13634 1.00000
  S4 S 0.34131 0.86366 0.80597 1.00000
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