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La2YTh6

Alexandria ALEX

Alex-ID: agm005659636 · Space group: P-6m2 (#187)

Basic Information

Formula
La2YTh6
Alex-ID
agm005659636
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
300.75
ų
Cell a
3.5652
Å
Cell b
3.5652
Å
Cell c
27.3220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YTh6
La
2.00 · 22.2%
Y
1.00 · 11.1%
Th
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
0.1059
eV/atom
Corrected total energy
-59.8988
eV
Raw total energy
-59.8988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1597_spg187

Decomposition

LaY2 LaTh4

Computed at

2023-07-14 12:19:49.955810

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: agm005659636).

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 agm005659636
data_agm005659636
_cell_length_a     3.56517
_cell_length_b     3.56517
_cell_length_c     27.32199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.74853
_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 0.33333 0.66667 0.67181 1.00000
  La2 La 0.33333 0.66667 0.32819 1.00000
  Y1 Y 0.66667 0.33333 0.00000 1.00000
  Th1 Th 0.33333 0.66667 0.10814 1.00000
  Th2 Th 0.66667 0.33333 0.56011 1.00000
  Th3 Th 0.66667 0.33333 0.21491 1.00000
  Th4 Th 0.66667 0.33333 0.78509 1.00000
  Th5 Th 0.66667 0.33333 0.43989 1.00000
  Th6 Th 0.33333 0.66667 0.89186 1.00000
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