Navigation

HEAS Data Platform · Materials Science Database

La10Y4Th

Alexandria ALEX

Alex-ID: agm005996709 · Space group: I4/m (#87)

Basic Information

Formula
La10Y4Th
Alex-ID
agm005996709
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
561.66
ų
Cell a
10.9421
Å
Cell b
9.0146
Å
Cell c
9.0146
Å
α angle
68.39
°
β angle
52.63
°
γ angle
52.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La10Y4Th
La
10.00 · 66.7%
Y
4.00 · 26.7%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3895
eV/atom
Formation energy
0.3818
eV/atom
Corrected total energy
-76.8215
eV
Raw total energy
-76.8215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

La7Y LaY2 LaTh4

Computed at

2023-08-09 01:54:51.391685

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: agm005996709).

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 agm005996709
data_agm005996709
_cell_length_a     10.94213
_cell_length_b     9.01459
_cell_length_c     9.01459
_cell_angle_alpha  68.38657
_cell_angle_beta   52.63343
_cell_angle_gamma  52.63343
_cell_volume       561.66342
_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 0.25000 0.50000 0.50000 1.00000
  La2 La 0.71506 0.34905 0.87844 1.00000
  La3 La 0.93588 0.12156 0.34905 1.00000
  La4 La 0.40650 0.87844 0.65095 1.00000
  La5 La 0.94255 0.65095 0.12156 1.00000
  La6 La 0.28494 0.65095 0.12156 1.00000
  La7 La 0.75000 0.50000 0.50000 1.00000
  La8 La 0.05745 0.34905 0.87844 1.00000
  La9 La 0.59350 0.12156 0.34905 1.00000
  La10 La 0.06412 0.87844 0.65095 1.00000
  Y1 Y 0.55995 0.66675 0.21335 1.00000
  Y2 Y 0.77330 0.78665 0.66675 1.00000
  Y3 Y 0.22670 0.21335 0.33325 1.00000
  Y4 Y 0.44005 0.33325 0.78665 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
Get direct link