Navigation

HEAS Data Platform · Materials Science Database

La4SmY10

Alexandria ALEX

Alex-ID: agm005996484 · Space group: I4/m (#87)

Basic Information

Formula
La4SmY10
Alex-ID
agm005996484
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
581.57
ų
Cell a
9.4896
Å
Cell b
9.4896
Å
Cell c
9.4896
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SmY10
La
4.00 · 26.7%
Sm
1.00 · 6.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.8007
eV/atom
Formation energy
0.7881
eV/atom
Corrected total energy
-77.2424
eV
Raw total energy
-77.2424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
31.0518
Total magnetisation
5.8716
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

SmY2 LaY2

Computed at

2023-08-10 10:16:48.652215

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: agm005996484).

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 agm005996484
data_agm005996484
_cell_length_a     9.48962
_cell_length_b     9.48962
_cell_length_c     9.48962
_cell_angle_alpha  99.60048
_cell_angle_beta   99.60048
_cell_angle_gamma  131.79335
_cell_volume       581.57482
_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 0.60058 0.20246 0.80304 1.00000
  La2 La 0.20246 0.39942 0.60188 1.00000
  La3 La 0.79754 0.60058 0.39812 1.00000
  La4 La 0.39942 0.79754 0.19696 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.75000 0.25000 0.50000 1.00000
  Y2 Y 0.34465 0.44623 0.29724 1.00000
  Y3 Y 0.95259 0.65535 0.10158 1.00000
  Y4 Y 0.55377 0.85101 0.89842 1.00000
  Y5 Y 0.14899 0.04741 0.70276 1.00000
  Y6 Y 0.65535 0.55377 0.70276 1.00000
  Y7 Y 0.25000 0.75000 0.50000 1.00000
  Y8 Y 0.85101 0.95259 0.29724 1.00000
  Y9 Y 0.44623 0.14899 0.10158 1.00000
  Y10 Y 0.04741 0.34465 0.89842 1.00000
Get direct link