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Tb3Al(TlSe2)4

Alexandria ALEX

Alex-ID: agm004723219 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Al(TlSe2)4
Alex-ID
agm004723219
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.59
ų
Cell a
8.2467
Å
Cell b
9.1130
Å
Cell c
8.2472
Å
α angle
116.92
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al(TlSe2)4
Tb
3.00 · 18.8%
Al
1.00 · 6.3%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-1.1665
eV/atom
Corrected total energy
-73.6962
eV
Raw total energy
-73.6962
eV

Electronic Structure

Indirect band gap
0.3184
eV
Direct band gap
0.3184
eV
DOS at Fermi level
0.1760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbTlSe2 AlTlSe2

Computed at

2023-02-01 16:00:03.043313

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: agm004723219).

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 agm004723219
data_agm004723219
_cell_length_a     8.24671
_cell_length_b     9.11296
_cell_length_c     8.24720
_cell_angle_alpha  116.91753
_cell_angle_beta   119.99803
_cell_angle_gamma  90.00000
_cell_volume       457.59273
_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
  Al1 Al 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 0.22003 0.69513 0.97516 1.00000
  Se2 Se 0.22025 0.69531 0.44050 1.00000
  Se3 Se 0.26418 0.29259 0.52837 1.00000
  Se4 Se 0.75514 0.69513 0.97516 1.00000
  Se5 Se 0.24486 0.30487 0.02484 1.00000
  Se6 Se 0.73582 0.70741 0.47163 1.00000
  Se7 Se 0.77975 0.30469 0.55950 1.00000
  Se8 Se 0.77997 0.30487 0.02484 1.00000
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