Navigation

HEAS Data Platform · Materials Science Database

Th5Te4

Alexandria ALEX

Alex-ID: agm002190332 · Space group: I4/m (#87)

Basic Information

Formula
Th5Te4
Alex-ID
agm002190332
Elements
2
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
303.01
ų
Cell a
4.1967
Å
Cell b
8.7521
Å
Cell c
8.7527
Å
α angle
86.70
°
β angle
76.11
°
γ angle
76.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Te4
Te
4.00 · 44.4%
Th
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.8773
eV/atom
Corrected total energy
-57.5742
eV
Raw total energy
-57.5742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.5412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

ThTe Th

Computed at

2018-06-10 09:17:28

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: agm002190332).

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 agm002190332
data_agm002190332
_cell_length_a     4.19668
_cell_length_b     8.75207
_cell_length_c     8.75266
_cell_angle_alpha  86.69801
_cell_angle_beta   76.11289
_cell_angle_gamma  76.14543
_cell_volume       303.00549
_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
  Te1 Te 0.95277 0.32770 0.76623 1.00000
  Te2 Te 0.28151 0.76624 0.67233 1.00000
  Te3 Te 0.71849 0.23376 0.32767 1.00000
  Te4 Te 0.04723 0.67230 0.23377 1.00000
  Th1 Th 0.69115 0.67378 0.94532 1.00000
  Th2 Th 0.36355 0.94529 0.32622 1.00000
  Th3 Th 0.63645 0.05471 0.67378 1.00000
  Th4 Th 0.30885 0.32622 0.05468 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
Get direct link