Navigation

HEAS Data Platform · Materials Science Database

ThInCuTe3

Alexandria ALEX

Alex-ID: agm002268614 · Space group: P2_1/m (#11)

Basic Information

Formula
ThInCuTe3
Alex-ID
agm002268614
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
405.06
ų
Cell a
4.3895
Å
Cell b
8.6005
Å
Cell c
11.3929
Å
α angle
109.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThInCuTe3
Te
6.00 · 50.0%
Cu
2.00 · 16.7%
Th
2.00 · 16.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.6456
eV/atom
Corrected total energy
-55.3014
eV
Raw total energy
-55.3014
eV

Electronic Structure

Indirect band gap
0.6748
eV
Direct band gap
0.6860
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

ThTe2 InTe Cu

Computed at

2018-11-01 09:35:25

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: agm002268614).

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 agm002268614
data_agm002268614
_cell_length_a     4.38947
_cell_length_b     8.60048
_cell_length_c     11.39290
_cell_angle_alpha  109.64580
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.06286
_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 0.04436 0.81795 1.00000
  Te2 Te 0.25000 0.95564 0.18205 1.00000
  Te3 Te 0.25000 0.23883 0.54859 1.00000
  Te4 Te 0.75000 0.76117 0.45141 1.00000
  Te5 Te 0.75000 0.58417 0.87076 1.00000
  Te6 Te 0.25000 0.41583 0.12924 1.00000
  Cu1 Cu 0.25000 0.91353 0.40245 1.00000
  Cu2 Cu 0.75000 0.08647 0.59755 1.00000
  Th1 Th 0.25000 0.30525 0.83072 1.00000
  Th2 Th 0.75000 0.69475 0.16928 1.00000
  In1 In 0.25000 0.72540 0.67385 1.00000
  In2 In 0.75000 0.27460 0.32615 1.00000
Get direct link