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ThTe2

Alexandria ALEX

Alex-ID: agm002190232 · Space group: P4/nmm (#129)

Basic Information

Formula
ThTe2
Alex-ID
agm002190232
Elements
2
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
195.12
ų
Cell a
4.8256
Å
Cell b
4.8256
Å
Cell c
8.3790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTe2
Te
4.00 · 66.7%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-1.0765
eV/atom
Corrected total energy
-33.8704
eV
Raw total energy
-33.8704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_82_spg129

Decomposition

ThTe2

Computed at

2023-03-27 00:43:12.937282

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: agm002190232).

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 agm002190232
data_agm002190232
_cell_length_a     4.82563
_cell_length_b     4.82563
_cell_length_c     8.37896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.11836
_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 0.75000 0.75000 0.36815 1.00000
  Te2 Te 0.25000 0.25000 0.63185 1.00000
  Te3 Te 0.25000 0.75000 0.00000 1.00000
  Te4 Te 0.75000 0.25000 0.00000 1.00000
  Th1 Th 0.75000 0.75000 0.75239 1.00000
  Th2 Th 0.25000 0.25000 0.24761 1.00000
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