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La2Tb(TlSe2)3

Alexandria ALEX

Alex-ID: agm030767828 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb(TlSe2)3
Alex-ID
agm030767828
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.33
ų
Cell a
10.1905
Å
Cell b
10.1905
Å
Cell c
9.2213
Å
α angle
72.63
°
β angle
107.37
°
γ angle
155.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(TlSe2)3
La
2.00 · 16.7%
Tb
1.00 · 8.3%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.4289
eV/atom
Corrected total energy
-59.6764
eV
Raw total energy
-59.6764
eV

Electronic Structure

Indirect band gap
1.6938
eV
Direct band gap
1.7704
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

LaTlSe2 TbTlSe2

Computed at

2025-02-28 19:39:55

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: agm030767828).

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 agm030767828
data_agm030767828
_cell_length_a     10.19051
_cell_length_b     10.19051
_cell_length_c     9.22127
_cell_angle_alpha  72.62703
_cell_angle_beta   107.37297
_cell_angle_gamma  155.34656
_cell_volume       380.32706
_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
  La1 La 0.16432 0.83568 0.32990 1.00000
  La2 La 0.83568 0.16432 0.67010 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16594 0.83406 0.83545 1.00000
  Tl3 Tl 0.83406 0.16594 0.16455 1.00000
  Se1 Se 0.65291 0.34709 0.09806 1.00000
  Se2 Se 0.32471 0.67529 0.43730 1.00000
  Se3 Se 0.34709 0.65291 0.90194 1.00000
  Se4 Se 0.99479 0.00521 0.78228 1.00000
  Se5 Se 0.00521 0.99479 0.21772 1.00000
  Se6 Se 0.67529 0.32471 0.56270 1.00000
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