Navigation

HEAS Data Platform · Materials Science Database

La12Tb6In

Alexandria ALEX

Alex-ID: agm006111832 · Space group: R-3 (#148)

Basic Information

Formula
La12Tb6In
Alex-ID
agm006111832
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
652.51
ų
Cell a
9.6360
Å
Cell b
9.6360
Å
Cell c
9.6360
Å
α angle
110.81
°
β angle
110.81
°
γ angle
110.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tb6In
La
12.00 · 63.2%
Tb
6.00 · 31.6%
In
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-90.0572
eV
Raw total energy
-90.0572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.8765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

LaTb La5Tb La3In

Computed at

2023-08-25 23:29:22.473507

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: agm006111832).

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 agm006111832
data_agm006111832
_cell_length_a     9.63600
_cell_length_b     9.63600
_cell_length_c     9.63600
_cell_angle_alpha  110.80605
_cell_angle_beta   110.80605
_cell_angle_gamma  110.80605
_cell_volume       652.50835
_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 0.37643 0.05656 0.58764 1.00000
  La2 La 0.05656 0.58764 0.37643 1.00000
  La3 La 0.58764 0.37643 0.05656 1.00000
  La4 La 0.62357 0.94344 0.41236 1.00000
  La5 La 0.94344 0.41236 0.62357 1.00000
  La6 La 0.41236 0.62357 0.94344 1.00000
  La7 La 0.26139 0.89752 0.84437 1.00000
  La8 La 0.15563 0.73861 0.10248 1.00000
  La9 La 0.10248 0.15563 0.73861 1.00000
  La10 La 0.73861 0.10248 0.15563 1.00000
  La11 La 0.84437 0.26139 0.89752 1.00000
  La12 La 0.89752 0.84437 0.26139 1.00000
  Tb1 Tb 0.21550 0.31585 0.47043 1.00000
  Tb2 Tb 0.68415 0.52957 0.78450 1.00000
  Tb3 Tb 0.52957 0.78450 0.68415 1.00000
  Tb4 Tb 0.78450 0.68415 0.52957 1.00000
  Tb5 Tb 0.31585 0.47043 0.21550 1.00000
  Tb6 Tb 0.47043 0.21550 0.31585 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link