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Th3TeC2

Alexandria ALEX

Alex-ID: agm005804620 · Space group: Cmcm (#63)

Basic Information

Formula
Th3TeC2
Alex-ID
agm005804620
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
287.00
ų
Cell a
4.0705
Å
Cell b
7.2061
Å
Cell c
10.1998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TeC2
Th
6.00 · 50.0%
Te
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.5543
eV/atom
Corrected total energy
-94.3642
eV
Raw total energy
-94.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.3541
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Th2TeC Th6C5 Th2TeC2

Computed at

2023-08-07 08:36:05.929592

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: agm005804620).

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 agm005804620
data_agm005804620
_cell_length_a     4.07050
_cell_length_b     7.20607
_cell_length_c     10.19978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40562
_cell_volume       287.00209
_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 0.61982 0.23963 0.05830 1.00000
  Th2 Th 0.05788 0.11576 0.75000 1.00000
  Th3 Th 0.61982 0.23963 0.44170 1.00000
  Th4 Th 0.94212 0.88424 0.25000 1.00000
  Th5 Th 0.38018 0.76037 0.94170 1.00000
  Th6 Th 0.38018 0.76037 0.55830 1.00000
  Te1 Te 0.25258 0.50517 0.25000 1.00000
  Te2 Te 0.74742 0.49483 0.75000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.53152 0.06304 0.25000 1.00000
  C4 C 0.46848 0.93696 0.75000 1.00000
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