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Tb4Te3C2

Alexandria ALEX

Alex-ID: agm003340992 · Space group: C2/c (#15)

Basic Information

Formula
Tb4Te3C2
Alex-ID
agm003340992
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
448.58
ų
Cell a
6.0053
Å
Cell b
8.7776
Å
Cell c
8.7776
Å
α angle
78.84
°
β angle
96.79
°
γ angle
96.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Te3C2
Tb
8.00 · 44.4%
Te
6.00 · 33.3%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
-0.7518
eV/atom
Corrected total energy
-106.3370
eV
Raw total energy
-106.3370
eV

Electronic Structure

Indirect band gap
1.1031
eV
Direct band gap
1.3458
eV
DOS at Fermi level
-0.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_308_spg15

Decomposition

Tb5Te6 Tb6Te5C Tb2TeC2

Computed at

2022-02-01 21:26:02.377998

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: agm003340992).

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 agm003340992
data_agm003340992
_cell_length_a     6.00530
_cell_length_b     8.77760
_cell_length_c     8.77759
_cell_angle_alpha  78.83540
_cell_angle_beta   96.79038
_cell_angle_gamma  96.79038
_cell_volume       448.58131
_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
  Tb1 Tb 0.47156 0.98873 0.31179 1.00000
  Tb2 Tb 0.02844 0.68821 0.01127 1.00000
  Tb3 Tb 0.52844 0.01127 0.68821 1.00000
  Tb4 Tb 0.97156 0.31179 0.98873 1.00000
  Tb5 Tb 0.09658 0.25187 0.43177 1.00000
  Tb6 Tb 0.40342 0.56823 0.74813 1.00000
  Tb7 Tb 0.90342 0.74813 0.56823 1.00000
  Tb8 Tb 0.59658 0.43177 0.25187 1.00000
  Te1 Te 0.96281 0.98876 0.24203 1.00000
  Te2 Te 0.53719 0.75797 0.01124 1.00000
  Te3 Te 0.03719 0.01124 0.75797 1.00000
  Te4 Te 0.46281 0.24203 0.98876 1.00000
  Te5 Te 0.25000 0.61694 0.38306 1.00000
  Te6 Te 0.75000 0.38306 0.61694 1.00000
  C1 C 0.49365 0.20065 0.44126 1.00000
  C2 C 0.00635 0.55874 0.79935 1.00000
  C3 C 0.50635 0.79935 0.55874 1.00000
  C4 C 0.99365 0.44126 0.20065 1.00000
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