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MnTl2CuS4

Alexandria ALEX

Alex-ID: agm004769730 · Space group: I-4 (#82)

Basic Information

Formula
MnTl2CuS4
Alex-ID
agm004769730
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
193.76
ų
Cell a
6.9194
Å
Cell b
6.9099
Å
Cell c
6.3541
Å
α angle
123.00
°
β angle
123.08
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTl2CuS4
Mn
1.00 · 12.5%
Tl
2.00 · 25.0%
Cu
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.6700
eV/atom
Corrected total energy
-39.9319
eV
Raw total energy
-37.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
0.9242
Total magnetisation
1.9990
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

MnCu3S4 Mn2CuS4 Tl2S5 Tl2S

Computed at

2023-01-30 22:11:40.436457

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: agm004769730).

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 agm004769730
data_agm004769730
_cell_length_a     6.91944
_cell_length_b     6.90990
_cell_length_c     6.35409
_cell_angle_alpha  123.00392
_cell_angle_beta   123.08387
_cell_angle_gamma  89.86404
_cell_volume       193.75604
_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 0.98568 0.48579 0.97146 1.00000
  Tl1 Tl 0.48679 0.98679 0.97382 1.00000
  Tl2 Tl 0.23841 0.23827 0.47691 1.00000
  Cu1 Cu 0.73566 0.73557 0.47056 1.00000
  S1 S 0.71273 0.56985 0.68862 1.00000
  S2 S 0.90047 0.49368 0.25182 1.00000
  S3 S 0.35143 0.75797 0.25233 1.00000
  S4 S 0.97589 0.11912 0.68858 1.00000
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