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HEAS Data Platform · Materials Science Database

TbMnTlS3

Alexandria ALEX

Alex-ID: agm002353668 · Space group: Cmcm (#63)

Basic Information

Formula
TbMnTlS3
Alex-ID
agm002353668
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
308.91
ų
Cell a
4.0412
Å
Cell b
7.4057
Å
Cell c
10.7291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMnTlS3
Tl
2.00 · 16.7%
Mn
2.00 · 16.7%
Tb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.4877
eV/atom
Corrected total energy
-74.9535
eV
Raw total energy
-70.9728
eV

Electronic Structure

Indirect band gap
0.3423
eV
Direct band gap
0.8326
eV
DOS at Fermi level
0.0700
Total magnetisation
10.0075
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

MnS TbTlS2

Computed at

2019-03-04 23:03:04

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: agm002353668).

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 agm002353668
data_agm002353668
_cell_length_a     4.04123
_cell_length_b     7.40567
_cell_length_c     10.72911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.83848
_cell_volume       308.91055
_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 0.25425 0.50771 0.25000 1.00000
  Tl2 Tl 0.74575 0.49229 0.75000 1.00000
  Mn1 Mn 0.45959 0.91972 0.75000 1.00000
  Mn2 Mn 0.54041 0.08028 0.25000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.62388 0.24800 0.06249 1.00000
  S2 S 0.37612 0.75200 0.93751 1.00000
  S3 S 0.37612 0.75200 0.56249 1.00000
  S4 S 0.62388 0.24800 0.43751 1.00000
  S5 S 0.05767 0.11522 0.75000 1.00000
  S6 S 0.94233 0.88478 0.25000 1.00000
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