Navigation

HEAS Data Platform · Materials Science Database

TbTh4Te5

Alexandria ALEX

Alex-ID: agm003643236 · Space group: P4/mmm (#123)

Basic Information

Formula
TbTh4Te5
Alex-ID
agm003643236
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
283.42
ų
Cell a
3.8452
Å
Cell b
3.8452
Å
Cell c
19.1683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh4Te5
Tb
1.00 · 10.0%
Th
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-1.1100
eV/atom
Corrected total energy
-61.1307
eV
Raw total energy
-61.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3423
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

ThTe TbTe

Computed at

2022-04-08 05:35:10.701711

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: agm003643236).

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 agm003643236
data_agm003643236
_cell_length_a     3.84524
_cell_length_b     3.84524
_cell_length_c     19.16831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.41996
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.19781 1.00000
  Th2 Th 0.00000 0.00000 0.39918 1.00000
  Th3 Th 0.00000 0.00000 0.60082 1.00000
  Th4 Th 0.00000 0.00000 0.80219 1.00000
  Te1 Te 0.50000 0.50000 0.09834 1.00000
  Te2 Te 0.50000 0.50000 0.29875 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.50000 0.50000 0.70125 1.00000
  Te5 Te 0.50000 0.50000 0.90166 1.00000
Get direct link