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La12Tb6Y

Alexandria ALEX

Alex-ID: agm006116828 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La12Tb6Y
Alex-ID
agm006116828
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
682.50
ų
Cell a
9.3500
Å
Cell b
9.3500
Å
Cell c
9.3500
Å
α angle
106.91
°
β angle
106.91
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tb6Y
La
12.00 · 63.2%
Tb
6.00 · 31.6%
Y
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
0.2179
eV/atom
Corrected total energy
-89.2464
eV
Raw total energy
-89.2464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.0864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_35_spg148

Decomposition

LaTb La5Tb LaY2

Computed at

2023-08-30 04:29:45.267807

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: agm006116828).

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 agm006116828
data_agm006116828
_cell_length_a     9.35003
_cell_length_b     9.35003
_cell_length_c     9.35003
_cell_angle_alpha  106.90532
_cell_angle_beta   106.90533
_cell_angle_gamma  106.90532
_cell_volume       682.49577
_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 0.48707 0.19424 0.58269 1.00000
  La2 La 0.19424 0.58269 0.48707 1.00000
  La3 La 0.58269 0.48707 0.19424 1.00000
  La4 La 0.51293 0.80576 0.41731 1.00000
  La5 La 0.80576 0.41731 0.51293 1.00000
  La6 La 0.41731 0.51293 0.80576 1.00000
  La7 La 0.28682 0.11771 0.81581 1.00000
  La8 La 0.18419 0.71318 0.88229 1.00000
  La9 La 0.88229 0.18419 0.71318 1.00000
  La10 La 0.71318 0.88229 0.18419 1.00000
  La11 La 0.81581 0.28682 0.11771 1.00000
  La12 La 0.11771 0.81581 0.28682 1.00000
  Tb1 Tb 0.08736 0.19188 0.44166 1.00000
  Tb2 Tb 0.80812 0.55834 0.91264 1.00000
  Tb3 Tb 0.55834 0.91264 0.80812 1.00000
  Tb4 Tb 0.91264 0.80812 0.55834 1.00000
  Tb5 Tb 0.19188 0.44166 0.08736 1.00000
  Tb6 Tb 0.44166 0.08736 0.19188 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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