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Tb3Tl2Te

Alexandria ALEX

Alex-ID: agm003418429 · Space group: Immm (#71)

Basic Information

Formula
Tb3Tl2Te
Alex-ID
agm003418429
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.76
ų
Cell a
6.2328
Å
Cell b
7.9414
Å
Cell c
8.1899
Å
α angle
104.03
°
β angle
112.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tl2Te
Tb
6.00 · 50.0%
Tl
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.5917
eV/atom
Corrected total energy
-50.6422
eV
Raw total energy
-50.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Tb2TlTe TbTl

Computed at

2022-02-15 03:08:30.251630

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: agm003418429).

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 agm003418429
data_agm003418429
_cell_length_a     6.23283
_cell_length_b     7.94144
_cell_length_c     8.18987
_cell_angle_alpha  104.03458
_cell_angle_beta   112.36592
_cell_angle_gamma  90.00000
_cell_volume       361.76457
_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 0.50017 0.25000 0.00000 1.00000
  Tb2 Tb 0.49983 0.75000 1.00000 1.00000
  Tb3 Tb 0.16122 0.08034 0.32223 1.00000
  Tb4 Tb 0.83899 0.41966 0.67777 1.00000
  Tb5 Tb 0.16101 0.58034 0.32223 1.00000
  Tb6 Tb 0.83878 0.91966 0.67777 1.00000
  Tl1 Tl 0.67005 0.58556 0.34034 1.00000
  Tl2 Tl 0.67029 0.08556 0.34034 1.00000
  Tl3 Tl 0.32971 0.91444 0.65966 1.00000
  Tl4 Tl 0.32995 0.41444 0.65966 1.00000
  Te1 Te 0.99976 0.75000 0.00000 1.00000
  Te2 Te 0.00024 0.25000 1.00000 1.00000
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