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TbCuTeSe

Alexandria ALEX

Alex-ID: agm005181102 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbCuTeSe
Alex-ID
agm005181102
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.52
ų
Cell a
4.2096
Å
Cell b
4.2096
Å
Cell c
14.4448
Å
α angle
81.62
°
β angle
81.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuTeSe
Tb
2.00 · 25.0%
Cu
2.00 · 25.0%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-0.9260
eV/atom
Corrected total energy
-38.2570
eV
Raw total energy
-38.2570
eV

Electronic Structure

Indirect band gap
0.5618
eV
Direct band gap
0.5618
eV
DOS at Fermi level
-0.0158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

TbTe3 Tb2Se3 Cu

Computed at

2022-08-07 14:01:21.102441

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: agm005181102).

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 agm005181102
data_agm005181102
_cell_length_a     4.20962
_cell_length_b     4.20962
_cell_length_c     14.44481
_cell_angle_alpha  81.62138
_cell_angle_beta   81.62138
_cell_angle_gamma  60.00000
_cell_volume       218.52031
_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 0.58062 0.58062 0.25813 1.00000
  Tb2 Tb 0.41938 0.41938 0.74187 1.00000
  Cu1 Cu 0.81104 0.81104 0.56688 1.00000
  Cu2 Cu 0.18896 0.18896 0.43312 1.00000
  Te1 Te 0.71251 0.71251 0.86248 1.00000
  Te2 Te 0.28749 0.28749 0.13752 1.00000
  Se1 Se 0.12926 0.12926 0.61223 1.00000
  Se2 Se 0.87074 0.87074 0.38777 1.00000
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