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Tb3Sc(TlSe2)4

Alexandria ALEX

Alex-ID: agm004722909 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Sc(TlSe2)4
Alex-ID
agm004722909
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
463.07
ų
Cell a
8.2990
Å
Cell b
9.1243
Å
Cell c
8.2989
Å
α angle
117.06
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sc(TlSe2)4
Tb
3.00 · 18.8%
Sc
1.00 · 6.3%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.3467
eV/atom
Corrected total energy
-79.1663
eV
Raw total energy
-79.1663
eV

Electronic Structure

Indirect band gap
0.9078
eV
Direct band gap
0.9078
eV
DOS at Fermi level
-0.0080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

ScTlSe2 TbTlSe2

Computed at

2023-02-05 06:10:56.074815

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: agm004722909).

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 agm004722909
data_agm004722909
_cell_length_a     8.29897
_cell_length_b     9.12431
_cell_length_c     8.29892
_cell_angle_alpha  117.06329
_cell_angle_beta   120.00017
_cell_angle_gamma  90.00000
_cell_volume       463.06738
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.22776 0.70087 0.97318 1.00000
  Se2 Se 0.22780 0.70090 0.45561 1.00000
  Se3 Se 0.26439 0.29324 0.52878 1.00000
  Se4 Se 0.74542 0.70087 0.97318 1.00000
  Se5 Se 0.25458 0.29913 0.02682 1.00000
  Se6 Se 0.73561 0.70676 0.47122 1.00000
  Se7 Se 0.77220 0.29910 0.54439 1.00000
  Se8 Se 0.77224 0.29913 0.02682 1.00000
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