Navigation

HEAS Data Platform · Materials Science Database

La3Y6Th

Alexandria ALEX

Alex-ID: agm006016901 · Space group: R32 (#155)

Basic Information

Formula
La3Y6Th
Alex-ID
agm006016901
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
342.40
ų
Cell a
10.0226
Å
Cell b
10.0226
Å
Cell c
6.9982
Å
α angle
44.27
°
β angle
44.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y6Th
La
3.00 · 30.0%
Y
6.00 · 60.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2996
eV/atom
Formation energy
0.2854
eV/atom
Corrected total energy
-58.1289
eV
Raw total energy
-58.1289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3672
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Y2Th3 LaY2 LaTh4

Computed at

2023-09-23 13:09:13

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: agm006016901).

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 agm006016901
data_agm006016901
_cell_length_a     10.02258
_cell_length_b     10.02258
_cell_length_c     6.99821
_cell_angle_alpha  44.26810
_cell_angle_beta   44.26810
_cell_angle_gamma  60.00000
_cell_volume       342.39576
_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 0.39998 0.39998 0.80006 1.00000
  La2 La 0.64332 0.64332 0.07003 1.00000
  La3 La 0.15692 0.15692 0.52925 1.00000
  Y1 Y 0.90003 0.57650 0.30001 1.00000
  Y2 Y 0.22347 0.90003 0.30001 1.00000
  Y3 Y 0.57650 0.22347 0.30001 1.00000
  Y4 Y 0.07090 0.39990 0.79994 1.00000
  Y5 Y 0.72926 0.07090 0.79994 1.00000
  Y6 Y 0.39990 0.72926 0.79994 1.00000
  Th1 Th 0.89973 0.89973 0.30082 1.00000
Get direct link