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MnTlCoS3

Alexandria ALEX

Alex-ID: agm005035375 · Space group: P2_1/m (#11)

Basic Information

Formula
MnTlCoS3
Alex-ID
agm005035375
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
234.75
ų
Cell a
3.4713
Å
Cell b
7.8548
Å
Cell c
9.6985
Å
α angle
117.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlCoS3
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%
Co
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.7813
eV/atom
Corrected total energy
-71.4595
eV
Raw total energy
-67.4787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.9121
Total magnetisation
2.5666
μB

Additional Information

Prototype ID

ABCD3_587_spg11

Decomposition

Mn2TlS4 MnCoS2 Tl2S Co9S8

Computed at

2022-07-10 02:09:05.901941

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: agm005035375).

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 agm005035375
data_agm005035375
_cell_length_a     3.47133
_cell_length_b     7.85484
_cell_length_c     9.69846
_cell_angle_alpha  117.41369
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.74957
_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
  Mn1 Mn 0.25000 0.69862 0.16685 1.00000
  Mn2 Mn 0.75000 0.30138 0.83315 1.00000
  Tl1 Tl 0.25000 0.29390 0.28587 1.00000
  Tl2 Tl 0.75000 0.70610 0.71413 1.00000
  Co1 Co 0.25000 0.08031 0.60762 1.00000
  Co2 Co 0.75000 0.91969 0.39238 1.00000
  S1 S 0.75000 0.89918 0.16157 1.00000
  S2 S 0.25000 0.10082 0.83843 1.00000
  S3 S 0.25000 0.77157 0.42862 1.00000
  S4 S 0.75000 0.22843 0.57138 1.00000
  S5 S 0.75000 0.46110 0.11412 1.00000
  S6 S 0.25000 0.53890 0.88588 1.00000
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