Navigation

HEAS Data Platform · Materials Science Database

ThTeH

Alexandria ALEX

Alex-ID: agm007359142 · Space group: C2/m (#12)

Basic Information

Formula
ThTeH
Alex-ID
agm007359142
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.80
ų
Cell a
6.3149
Å
Cell b
6.3149
Å
Cell c
5.4895
Å
α angle
79.79
°
β angle
100.21
°
γ angle
144.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTeH
Th
2.00 · 33.3%
Te
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.9161
eV/atom
Corrected total energy
-33.1039
eV
Raw total energy
-33.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.5818
Total magnetisation
0.6272
μB

Additional Information

Prototype ID

ABC_71_spg12

Decomposition

ThTeH2 ThTe

Computed at

2025-04-16 14:50:16

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: agm007359142).

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 agm007359142
data_agm007359142
_cell_length_a     6.31490
_cell_length_b     6.31490
_cell_length_c     5.48948
_cell_angle_alpha  79.78902
_cell_angle_beta   100.21098
_cell_angle_gamma  144.20370
_cell_volume       125.79987
_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 0.37902 0.62098 0.19841 1.00000
  Th2 Th 0.62098 0.37902 0.80159 1.00000
  Te1 Te 0.89656 0.10344 0.69901 1.00000
  Te2 Te 0.10344 0.89656 0.30099 1.00000
  H1 H 0.77273 0.22727 0.13073 1.00000
  H2 H 0.22727 0.77273 0.86927 1.00000
Get direct link