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Tb4Te2Pb

Alexandria ALEX

Alex-ID: agm003459181 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tb4Te2Pb
Alex-ID
agm003459181
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
439.97
ų
Cell a
8.2989
Å
Cell b
8.2988
Å
Cell c
8.3017
Å
α angle
108.81
°
β angle
108.82
°
γ angle
110.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Te2Pb
Tb
8.00 · 57.1%
Te
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.8332
eV/atom
Corrected total energy
-68.7070
eV
Raw total energy
-68.7070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.6005
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Tb3Te2 TbTe Tb5Pb3

Computed at

2022-02-20 01:36:45.855894

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: agm003459181).

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 agm003459181
data_agm003459181
_cell_length_a     8.29891
_cell_length_b     8.29876
_cell_length_c     8.30174
_cell_angle_alpha  108.81234
_cell_angle_beta   108.82022
_cell_angle_gamma  110.78654
_cell_volume       439.96998
_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 0.94146 0.25293 0.31164 1.00000
  Tb2 Tb 0.30848 0.49708 0.18829 1.00000
  Tb3 Tb 0.94127 0.62978 0.68833 1.00000
  Tb4 Tb 0.74704 0.05858 0.68838 1.00000
  Tb5 Tb 0.37027 0.05867 0.31168 1.00000
  Tb6 Tb 0.30881 0.12023 0.81174 1.00000
  Tb7 Tb 0.50295 0.69150 0.81171 1.00000
  Tb8 Tb 0.87972 0.69122 0.18823 1.00000
  Te1 Te 0.62496 0.37502 0.74996 1.00000
  Te2 Te 0.62506 0.87500 0.25004 1.00000
  Te3 Te 0.62501 0.37503 0.25004 1.00000
  Te4 Te 0.12499 0.37496 0.74996 1.00000
  Pb1 Pb 0.24986 0.74991 0.49996 1.00000
  Pb2 Pb 0.00014 0.00009 0.00004 1.00000
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