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Tb2GeTe

Alexandria ALEX

Alex-ID: agm013243733 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Tb2GeTe
Alex-ID
agm013243733
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
225.92
ų
Cell a
4.2552
Å
Cell b
4.2552
Å
Cell c
14.4074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GeTe
Tb
4.00 · 50.0%
Ge
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.1912
eV/atom
Corrected total energy
-43.5770
eV
Raw total energy
-43.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1089
eV
DOS at Fermi level
2.1604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_64_spg194

Decomposition

Tb2GeTe

Computed at

2024-12-18 16:35:38

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: agm013243733).

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 agm013243733
data_agm013243733
_cell_length_a     4.25521
_cell_length_b     4.25521
_cell_length_c     14.40745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.92267
_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 0.33333 0.66667 0.39128 1.00000
  Tb2 Tb 0.66667 0.33333 0.89128 1.00000
  Tb3 Tb 0.66667 0.33333 0.60872 1.00000
  Tb4 Tb 0.33333 0.66667 0.10872 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66667 0.33333 0.25000 1.00000
  Te2 Te 0.33333 0.66667 0.75000 1.00000
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