Navigation

HEAS Data Platform · Materials Science Database

Th5Te5H2

Alexandria ALEX

Alex-ID: agm006352841 · Space group: C2/m (#12)

Basic Information

Formula
Th5Te5H2
Alex-ID
agm006352841
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.78
ų
Cell a
8.8061
Å
Cell b
8.8061
Å
Cell c
12.5611
Å
α angle
48.86
°
β angle
48.86
°
γ angle
25.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Te5H2
Th
5.00 · 41.7%
Te
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.9233
eV/atom
Corrected total energy
-70.3796
eV
Raw total energy
-70.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
9.4438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_17_spg12

Decomposition

ThTeH2 ThTe

Computed at

2024-02-24 07:06:07

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: agm006352841).

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 agm006352841
data_agm006352841
_cell_length_a     8.80605
_cell_length_b     8.80605
_cell_length_c     12.56107
_cell_angle_alpha  48.86295
_cell_angle_beta   48.86295
_cell_angle_gamma  25.60942
_cell_volume       310.77832
_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
  Th1 Th 0.93473 0.93473 0.37003 1.00000
  Th2 Th 0.28451 0.28451 0.79844 1.00000
  Th3 Th 0.71549 0.71549 0.20156 1.00000
  Th4 Th 0.06527 0.06527 0.62997 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.39215 0.39215 0.92832 1.00000
  Te3 Te 0.31580 0.31580 0.29709 1.00000
  Te4 Te 0.68420 0.68420 0.70291 1.00000
  Te5 Te 0.60785 0.60785 0.07168 1.00000
  H1 H 0.87973 0.87973 0.75420 1.00000
  H2 H 0.12027 0.12027 0.24580 1.00000
Get direct link