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Tb2ThTe4

Alexandria ALEX

Alex-ID: agm096280451 · Space group: P2/m (#10)

Basic Information

Formula
Tb2ThTe4
Alex-ID
agm096280451
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.82
ų
Cell a
7.4413
Å
Cell b
4.3639
Å
Cell c
7.6043
Å
α angle
90.00
°
β angle
91.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThTe4
Tb
2.00 · 28.6%
Th
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-1.2780
eV/atom
Corrected total energy
-38.1995
eV
Raw total energy
-38.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
2.5527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Tb3Te4 ThTe Th7Te12

Computed at

2025-04-11 13:43:01

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: agm096280451).

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 agm096280451
data_agm096280451
_cell_length_a     7.44128
_cell_length_b     4.36394
_cell_length_c     7.60429
_cell_angle_alpha  90.00000
_cell_angle_beta   91.78614
_cell_angle_gamma  90.00000
_cell_volume       246.81623
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74992 0.50000 0.17695 1.00000
  Te2 Te 0.74096 0.00000 0.66755 1.00000
  Te3 Te 0.25904 0.00000 0.33245 1.00000
  Te4 Te 0.25008 0.50000 0.82305 1.00000
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