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Te3C

Alexandria ALEX

Alex-ID: agm005489698 · Space group: I4/mmm (#139)

Basic Information

Formula
Te3C
Alex-ID
agm005489698
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.20
ų
Cell a
16.6583
Å
Cell b
16.6583
Å
Cell c
16.6583
Å
α angle
166.28
°
β angle
166.28
°
γ angle
19.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3C
Te
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6438
eV/atom
Formation energy
1.6438
eV/atom
Corrected total energy
-24.1471
eV
Raw total energy
-24.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.1038
Total magnetisation
1.0664
μB

Additional Information

Prototype ID

AB3_1066_spg139

Decomposition

C Te

Computed at

2023-03-20 09:43:27.762553

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: agm005489698).

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 agm005489698
data_agm005489698
_cell_length_a     16.65833
_cell_length_b     16.65833
_cell_length_c     16.65833
_cell_angle_alpha  166.27503
_cell_angle_beta   166.27503
_cell_angle_gamma  19.45703
_cell_volume       260.19773
_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 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.25000 0.75000 0.50000 1.00000
  Te4 Te 0.75000 0.25000 0.50000 1.00000
  Te5 Te 0.12579 0.12579 0.00000 1.00000
  Te6 Te 0.87421 0.87421 0.00000 1.00000
  C1 C 0.37405 0.37405 0.00000 1.00000
  C2 C 0.62595 0.62595 0.00000 1.00000
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