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Tb2MgTe3

Alexandria ALEX

Alex-ID: agm005854079 · Space group: R-3c (#167)

Basic Information

Formula
Tb2MgTe3
Alex-ID
agm005854079
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
362.20
ų
Cell a
7.7855
Å
Cell b
7.7855
Å
Cell c
8.2349
Å
α angle
61.79
°
β angle
61.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MgTe3
Tb
4.00 · 33.3%
Mg
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-1.1092
eV/atom
Corrected total energy
-53.8795
eV
Raw total energy
-53.8795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

Tb5Te6 MgTe Mg

Computed at

2023-08-22 17:46:04.166100

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: agm005854079).

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 agm005854079
data_agm005854079
_cell_length_a     7.78547
_cell_length_b     7.78547
_cell_length_c     8.23493
_cell_angle_alpha  61.78966
_cell_angle_beta   61.78966
_cell_angle_gamma  60.00000
_cell_volume       362.19884
_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 0.16469 0.16469 0.50594 1.00000
  Tb2 Tb 0.33531 0.33531 0.99406 1.00000
  Tb3 Tb 0.83531 0.83531 0.49406 1.00000
  Tb4 Tb 0.66469 0.66469 0.00594 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91717 0.58283 0.25000 1.00000
  Te2 Te 0.25000 0.91717 0.25000 1.00000
  Te3 Te 0.75000 0.08283 0.75000 1.00000
  Te4 Te 0.41717 0.75000 0.75000 1.00000
  Te5 Te 0.08283 0.41717 0.75000 1.00000
  Te6 Te 0.58283 0.25000 0.25000 1.00000
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