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TbTeSe

Alexandria ALEX

Alex-ID: agm005608906 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
TbTeSe
Alex-ID
agm005608906
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
170.23
ų
Cell a
4.2389
Å
Cell b
5.7693
Å
Cell c
7.8273
Å
α angle
111.63
°
β angle
105.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTeSe
Tb
2.00 · 33.3%
Te
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-1.4195
eV/atom
Corrected total energy
-31.0462
eV
Raw total energy
-31.0462
eV

Electronic Structure

Indirect band gap
0.0949
eV
Direct band gap
0.6429
eV
DOS at Fermi level
0.5289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

TbTe3 Tb2Se3

Computed at

2023-06-18 10:41:23.322963

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: agm005608906).

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 agm005608906
data_agm005608906
_cell_length_a     4.23890
_cell_length_b     5.76933
_cell_length_c     7.82731
_cell_angle_alpha  111.62551
_cell_angle_beta   105.71045
_cell_angle_gamma  90.00000
_cell_volume       170.23196
_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 0.15439 0.65439 0.30877 1.00000
  Tb2 Tb 0.84561 0.34561 0.69123 1.00000
  Te1 Te 0.50000 0.75201 0.00000 1.00000
  Te2 Te 0.50000 0.24799 1.00000 1.00000
  Se1 Se 0.78820 0.78820 0.57640 1.00000
  Se2 Se 0.21180 0.21180 0.42360 1.00000
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