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Tb4TlTe2

Alexandria ALEX

Alex-ID: agm003454167 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tb4TlTe2
Alex-ID
agm003454167
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
439.91
ų
Cell a
8.3013
Å
Cell b
8.3013
Å
Cell c
8.2976
Å
α angle
108.90
°
β angle
108.90
°
γ angle
110.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TlTe2
Tb
8.00 · 57.1%
Tl
2.00 · 14.3%
Te
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.7781
eV/atom
Corrected total energy
-65.2513
eV
Raw total energy
-65.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5121
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Tb10(TlTe)3 Tb4TlTe3 TbTe

Computed at

2022-02-20 01:39:51.719415

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: agm003454167).

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 agm003454167
data_agm003454167
_cell_length_a     8.30129
_cell_length_b     8.30133
_cell_length_c     8.29756
_cell_angle_alpha  108.90388
_cell_angle_beta   108.90240
_cell_angle_gamma  110.63594
_cell_volume       439.91483
_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 0.94209 0.25216 0.30977 1.00000
  Tb2 Tb 0.30794 0.49783 0.19027 1.00000
  Tb3 Tb 0.94238 0.63231 0.69020 1.00000
  Tb4 Tb 0.74785 0.05790 0.69024 1.00000
  Tb5 Tb 0.36768 0.05761 0.30978 1.00000
  Tb6 Tb 0.30756 0.11768 0.80975 1.00000
  Tb7 Tb 0.50215 0.69210 0.80976 1.00000
  Tb8 Tb 0.88233 0.69239 0.19021 1.00000
  Tl1 Tl 0.25005 0.75004 0.50000 1.00000
  Tl2 Tl 0.99996 0.99997 0.00000 1.00000
  Te1 Te 0.62499 0.37500 0.75000 1.00000
  Te2 Te 0.62500 0.87500 0.25000 1.00000
  Te3 Te 0.62500 0.37497 0.24997 1.00000
  Te4 Te 0.12500 0.37503 0.75003 1.00000
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