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Th8Te4C3N

Alexandria ALEX

Alex-ID: agm004731007 · Space group: R-3m (#166)

Basic Information

Formula
Th8Te4C3N
Alex-ID
agm004731007
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.08
ų
Cell a
7.8190
Å
Cell b
8.6920
Å
Cell c
7.8155
Å
α angle
116.72
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Te4C3N
Th
8.00 · 50.0%
Te
4.00 · 25.0%
C
3.00 · 18.8%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.9569
eV/atom
Corrected total energy
-122.8804
eV
Raw total energy
-122.8804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

ThTe Th2TeC Th2TeN2 Th

Computed at

2023-02-03 06:10:15.430876

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: agm004731007).

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 agm004731007
data_agm004731007
_cell_length_a     7.81898
_cell_length_b     8.69198
_cell_length_c     7.81546
_cell_angle_alpha  116.71682
_cell_angle_beta   120.01486
_cell_angle_gamma  90.00000
_cell_volume       393.07527
_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 0.22733 0.68407 0.95683 1.00000
  Th2 Th 0.22734 0.68405 0.45467 1.00000
  Th3 Th 0.27177 0.31541 0.54355 1.00000
  Th4 Th 0.72950 0.68407 0.95683 1.00000
  Th5 Th 0.27050 0.31593 0.04317 1.00000
  Th6 Th 0.72823 0.68459 0.45645 1.00000
  Th7 Th 0.77266 0.31595 0.54533 1.00000
  Th8 Th 0.77267 0.31593 0.04317 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
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