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HEAS Data Platform · Materials Science Database

TbMnTlS3

Alexandria ALEX

Alex-ID: agm005035387 · Space group: P2_1/m (#11)

Basic Information

Formula
TbMnTlS3
Alex-ID
agm005035387
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
326.87
ų
Cell a
4.0759
Å
Cell b
8.7967
Å
Cell c
9.4834
Å
α angle
105.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-1.4652
eV/atom
Corrected total energy
-74.6833
eV
Raw total energy
-70.7026
eV

Electronic Structure

Indirect band gap
0.4097
eV
Direct band gap
0.4797
eV
DOS at Fermi level
0.0589
Total magnetisation
10.0144
μB

Additional Information

Prototype ID

ABCD3_492_spg11

Decomposition

MnS TbTlS2

Computed at

2022-07-10 01:54:01.355672

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: agm005035387).

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 agm005035387
data_agm005035387
_cell_length_a     4.07588
_cell_length_b     8.79667
_cell_length_c     9.48343
_cell_angle_alpha  105.98655
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.87043
_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
  Tb1 Tb 0.25000 0.66549 0.14272 1.00000
  Tb2 Tb 0.75000 0.33451 0.85728 1.00000
  Mn1 Mn 0.25000 0.07957 0.61487 1.00000
  Mn2 Mn 0.75000 0.92043 0.38513 1.00000
  Tl1 Tl 0.75000 0.79365 0.78320 1.00000
  Tl2 Tl 0.25000 0.20635 0.21680 1.00000
  S1 S 0.25000 0.80497 0.45471 1.00000
  S2 S 0.75000 0.87764 0.13082 1.00000
  S3 S 0.75000 0.45776 0.15407 1.00000
  S4 S 0.75000 0.19503 0.54529 1.00000
  S5 S 0.25000 0.54224 0.84593 1.00000
  S6 S 0.25000 0.12236 0.86918 1.00000
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