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Tb2TeSe2

Alexandria ALEX

Alex-ID: agm005923402 · Space group: Immm (#71)

Basic Information

Formula
Tb2TeSe2
Alex-ID
agm005923402
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.34
ų
Cell a
4.2639
Å
Cell b
5.6931
Å
Cell c
7.6473
Å
α angle
111.85
°
β angle
106.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TeSe2
Tb
2.00 · 40.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.7255
eV/atom
Corrected total energy
-28.0152
eV
Raw total energy
-28.0152
eV

Electronic Structure

Indirect band gap
1.4563
eV
Direct band gap
1.7703
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_19_spg71

Decomposition

Tb2Te3 Tb2Se3

Computed at

2023-08-04 08:47:30.477153

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: agm005923402).

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 agm005923402
data_agm005923402
_cell_length_a     4.26392
_cell_length_b     5.69306
_cell_length_c     7.64733
_cell_angle_alpha  111.85294
_cell_angle_beta   106.18772
_cell_angle_gamma  90.00000
_cell_volume       164.34145
_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 0.66513 0.16513 0.33027 1.00000
  Tb2 Tb 0.33487 0.83487 0.66973 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.30723 0.30723 0.61445 1.00000
  Se2 Se 0.69277 0.69277 0.38555 1.00000
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