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La2Tb3YTe6

Alexandria ALEX

Alex-ID: agm004601302 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb3YTe6
Alex-ID
agm004601302
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.75
ų
Cell a
4.4204
Å
Cell b
8.9333
Å
Cell c
9.9288
Å
α angle
103.11
°
β angle
102.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb3YTe6
La
2.00 · 16.7%
Tb
3.00 · 25.0%
Y
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.4048
eV/atom
Corrected total energy
-65.9229
eV
Raw total energy
-65.9229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.0991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La4TbTe5 TbTe YTe

Computed at

2022-07-01 00:09:02.724038

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: agm004601302).

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 agm004601302
data_agm004601302
_cell_length_a     4.42044
_cell_length_b     8.93330
_cell_length_c     9.92885
_cell_angle_alpha  103.11336
_cell_angle_beta   102.86214
_cell_angle_gamma  90.00000
_cell_volume       371.74888
_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 0.83314 0.66615 0.66627 1.00000
  La2 La 0.16686 0.33385 0.33373 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.82932 0.16526 0.65864 1.00000
  Tb3 Tb 0.17068 0.83474 0.34136 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33560 0.92819 0.67121 1.00000
  Te2 Te 0.66288 0.59183 0.32576 1.00000
  Te3 Te 0.66440 0.07181 0.32879 1.00000
  Te4 Te 0.99500 0.24687 0.99000 1.00000
  Te5 Te 0.00500 0.75313 0.01000 1.00000
  Te6 Te 0.33712 0.40817 0.67424 1.00000
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