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Th3CuTe6

Alexandria ALEX

Alex-ID: agm003572069 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Th3CuTe6
Alex-ID
agm003572069
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
703.61
ų
Cell a
8.8978
Å
Cell b
8.8978
Å
Cell c
8.8978
Å
α angle
88.38
°
β angle
88.38
°
γ angle
88.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3CuTe6
Th
6.00 · 30.0%
Cu
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2425
eV/atom
Formation energy
-0.8406
eV/atom
Corrected total energy
-107.3665
eV
Raw total energy
-107.3665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_286_spg148

Decomposition

ThTe2 Cu

Computed at

2022-03-29 02:39:38.052427

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: agm003572069).

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 agm003572069
data_agm003572069
_cell_length_a     8.89778
_cell_length_b     8.89778
_cell_length_c     8.89778
_cell_angle_alpha  88.37934
_cell_angle_beta   88.37934
_cell_angle_gamma  88.37934
_cell_volume       703.61292
_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 0.42103 0.92427 0.77215 1.00000
  Th2 Th 0.92427 0.77215 0.42103 1.00000
  Th3 Th 0.22785 0.57897 0.07573 1.00000
  Th4 Th 0.77215 0.42103 0.92427 1.00000
  Th5 Th 0.07573 0.22785 0.57897 1.00000
  Th6 Th 0.57897 0.07573 0.22785 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.29514 0.91966 0.11173 1.00000
  Te2 Te 0.08034 0.88827 0.70486 1.00000
  Te3 Te 0.57856 0.80515 0.46243 1.00000
  Te4 Te 0.88827 0.70486 0.08034 1.00000
  Te5 Te 0.46243 0.57856 0.80515 1.00000
  Te6 Te 0.19485 0.53757 0.42144 1.00000
  Te7 Te 0.80515 0.46243 0.57856 1.00000
  Te8 Te 0.53757 0.42144 0.19485 1.00000
  Te9 Te 0.11173 0.29514 0.91966 1.00000
  Te10 Te 0.42144 0.19485 0.53757 1.00000
  Te11 Te 0.91966 0.11173 0.29514 1.00000
  Te12 Te 0.70486 0.08034 0.88827 1.00000
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