Navigation

HEAS Data Platform · Materials Science Database

La3Tb2Te5

Alexandria ALEX

Alex-ID: agm044243429 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb2Te5
Alex-ID
agm044243429
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.37
ų
Cell a
7.8005
Å
Cell b
7.8005
Å
Cell c
11.1173
Å
α angle
61.44
°
β angle
118.56
°
γ angle
146.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb2Te5
La
3.00 · 30.0%
Tb
2.00 · 20.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.4831
eV/atom
Corrected total energy
-54.5863
eV
Raw total energy
-54.5863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4385
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C5_230_spg12

Decomposition

La4TbTe5 TbTe

Computed at

2025-02-26 05:15:33

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: agm044243429).

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 agm044243429
data_agm044243429
_cell_length_a     7.80050
_cell_length_b     7.80050
_cell_length_c     11.11729
_cell_angle_alpha  61.43709
_cell_angle_beta   118.56291
_cell_angle_gamma  146.75665
_cell_volume       321.37111
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.79339 0.20661 0.69930 1.00000
  La3 La 0.20661 0.79339 0.30070 1.00000
  Tb1 Tb 0.59673 0.40327 0.90260 1.00000
  Tb2 Tb 0.40327 0.59673 0.09740 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.40359 0.59641 0.61042 1.00000
  Te3 Te 0.59641 0.40359 0.38958 1.00000
  Te4 Te 0.19707 0.80293 0.81409 1.00000
  Te5 Te 0.80293 0.19707 0.18591 1.00000
Get direct link