Navigation

HEAS Data Platform · Materials Science Database

Tb3TePb2

Alexandria ALEX

Alex-ID: agm005651281 · Space group: Immm (#71)

Basic Information

Formula
Tb3TePb2
Alex-ID
agm005651281
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.31
ų
Cell a
4.3445
Å
Cell b
6.2796
Å
Cell c
7.7918
Å
α angle
113.76
°
β angle
106.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TePb2
Tb
3.00 · 50.0%
Te
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.7716
eV/atom
Corrected total energy
-29.0848
eV
Raw total energy
-29.0848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Tb2TePb TbPb

Computed at

2023-08-25 06:26:57.291273

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: agm005651281).

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 agm005651281
data_agm005651281
_cell_length_a     4.34449
_cell_length_b     6.27959
_cell_length_c     7.79178
_cell_angle_alpha  113.76350
_cell_angle_beta   106.18138
_cell_angle_gamma  90.00001
_cell_volume       185.31119
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16624 0.16619 0.33239 1.00000
  Tb3 Tb 0.83376 0.83381 0.66761 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.16506 0.66483 0.32967 1.00000
  Pb2 Pb 0.83494 0.33517 0.67033 1.00000
Get direct link