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Mn3Tl(VS4)2

Alexandria ALEX

Alex-ID: agm011663069 · Space group: Cm (#8)

Basic Information

Formula
Mn3Tl(VS4)2
Alex-ID
agm011663069
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
240.70
ų
Cell a
8.9098
Å
Cell b
8.9098
Å
Cell c
8.5291
Å
α angle
76.91
°
β angle
76.91
°
γ angle
21.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Tl(VS4)2
Mn
3.00 · 21.4%
Tl
1.00 · 7.1%
V
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.0661
eV/atom
Corrected total energy
-96.0566
eV
Raw total energy
-90.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.1138
Total magnetisation
8.7006
μB

Additional Information

Prototype ID

AB2C3D8_103_spg8

Decomposition

Mn4TlS8 MnS Tl(VS2)3 Mn2TlS4

Computed at

2024-05-05 20:29:46.816524

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: agm011663069).

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 agm011663069
data_agm011663069
_cell_length_a     8.90979
_cell_length_b     8.90979
_cell_length_c     8.52912
_cell_angle_alpha  76.90684
_cell_angle_beta   76.90684
_cell_angle_gamma  21.42900
_cell_volume       240.70478
_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 0.79195 0.79195 0.83735 1.00000
  Mn2 Mn 0.20461 0.20461 0.17035 1.00000
  Mn3 Mn 0.15637 0.15637 0.50738 1.00000
  Tl1 Tl 0.00909 0.00909 0.99437 1.00000
  V1 V 0.85486 0.85486 0.48911 1.00000
  V2 V 0.48785 0.48785 0.50207 1.00000
  S1 S 0.58654 0.58654 0.66417 1.00000
  S2 S 0.41252 0.41252 0.31070 1.00000
  S3 S 0.26292 0.26292 0.65233 1.00000
  S4 S 0.74117 0.74117 0.34381 1.00000
  S5 S 0.66647 0.66647 0.01119 1.00000
  S6 S 0.32835 0.32835 0.99782 1.00000
  S7 S 0.92676 0.92676 0.68266 1.00000
  S8 S 0.07054 0.07054 0.33669 1.00000
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