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LaTb2Te3

Alexandria ALEX

Alex-ID: agm034408248 · Space group: Fddd (#70)

Basic Information

Formula
LaTb2Te3
Alex-ID
agm034408248
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
743.52
ų
Cell a
14.6256
Å
Cell b
13.9422
Å
Cell c
7.7200
Å
α angle
79.27
°
β angle
69.49
°
γ angle
31.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Te3
La
4.00 · 16.7%
Tb
8.00 · 33.3%
Te
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.4051
eV/atom
Corrected total energy
-128.1913
eV
Raw total energy
-128.1913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
15.5245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

La4TbTe5 TbTe

Computed at

2025-03-24 12:23:07

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: agm034408248).

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 agm034408248
data_agm034408248
_cell_length_a     14.62562
_cell_length_b     13.94216
_cell_length_c     7.72004
_cell_angle_alpha  79.27128
_cell_angle_beta   69.48919
_cell_angle_gamma  31.23953
_cell_volume       743.52096
_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
  La1 La 0.91624 0.91624 0.08376 1.00000
  La2 La 0.33376 0.33376 0.16624 1.00000
  La3 La 0.16624 0.16624 0.33376 1.00000
  La4 La 0.08376 0.08376 0.91624 1.00000
  Tb1 Tb 0.00191 0.00191 0.49809 1.00000
  Tb2 Tb 0.41428 0.41428 0.58572 1.00000
  Tb3 Tb 0.83572 0.83572 0.66428 1.00000
  Tb4 Tb 0.24809 0.24809 0.75191 1.00000
  Tb5 Tb 0.75191 0.75191 0.24809 1.00000
  Tb6 Tb 0.66428 0.66428 0.83572 1.00000
  Tb7 Tb 0.58572 0.58572 0.41428 1.00000
  Tb8 Tb 0.49809 0.49809 0.00191 1.00000
  Te1 Te 0.67005 0.16805 0.81936 1.00000
  Te2 Te 0.16805 0.67005 0.34254 1.00000
  Te3 Te 0.57995 0.08195 0.43064 1.00000
  Te4 Te 0.08195 0.57995 0.90746 1.00000
  Te5 Te 0.51254 0.98746 0.98746 1.00000
  Te6 Te 0.98746 0.51254 0.51254 1.00000
  Te7 Te 0.90746 0.43064 0.08195 1.00000
  Te8 Te 0.43064 0.90746 0.57995 1.00000
  Te9 Te 0.34254 0.81936 0.16805 1.00000
  Te10 Te 0.81936 0.34254 0.67005 1.00000
  Te11 Te 0.73746 0.26254 0.26254 1.00000
  Te12 Te 0.26254 0.73746 0.73746 1.00000
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