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Cs2MnTlS4

Alexandria ALEX

Alex-ID: agm004766751 · Space group: Fddd (#70)

Basic Information

Formula
Cs2MnTlS4
Alex-ID
agm004766751
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
574.71
ų
Cell a
7.1340
Å
Cell b
7.5082
Å
Cell c
12.7044
Å
α angle
82.33
°
β angle
73.69
°
γ angle
61.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnTlS4
Cs
4.00 · 25.0%
Mn
2.00 · 12.5%
Tl
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-1.0408
eV/atom
Corrected total energy
-76.1694
eV
Raw total energy
-70.8617
eV

Electronic Structure

Indirect band gap
0.1678
eV
Direct band gap
0.1741
eV
DOS at Fermi level
1.5236
Total magnetisation
4.0051
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

CsTlS2 Cs3MnS4 Cs(MnS2)4 Tl2S

Computed at

2023-01-30 21:39:47.157610

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: agm004766751).

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 agm004766751
data_agm004766751
_cell_length_a     7.13400
_cell_length_b     7.50817
_cell_length_c     12.70442
_cell_angle_alpha  82.33458
_cell_angle_beta   73.69393
_cell_angle_gamma  61.63528
_cell_volume       574.70577
_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
  Cs1 Cs 0.17944 1.00000 0.64113 1.00000
  Cs2 Cs 0.82056 0.00000 0.35887 1.00000
  Cs3 Cs 0.57056 0.50000 0.85887 1.00000
  Cs4 Cs 0.92944 0.50000 0.14113 1.00000
  Mn1 Mn 0.25000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  S1 S 0.34752 0.82437 0.09689 1.00000
  S2 S 0.26879 0.17563 0.90311 1.00000
  S3 S 0.82810 0.82437 0.90311 1.00000
  S4 S 0.55558 0.17563 0.09689 1.00000
  S5 S 0.40248 0.67563 0.40311 1.00000
  S6 S 0.48121 0.32437 0.59689 1.00000
  S7 S 0.92190 0.67563 0.59689 1.00000
  S8 S 0.19442 0.32437 0.40311 1.00000
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