Navigation

HEAS Data Platform · Materials Science Database

La8Sm3Th

Alexandria ALEX

Alex-ID: agm005997698 · Space group: Immm (#71)

Basic Information

Formula
La8Sm3Th
Alex-ID
agm005997698
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.40
ų
Cell a
8.8563
Å
Cell b
8.8563
Å
Cell c
8.8563
Å
α angle
96.66
°
β angle
100.06
°
γ angle
135.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Sm3Th
La
8.00 · 66.7%
Sm
3.00 · 25.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3160
eV/atom
Formation energy
0.3099
eV/atom
Corrected total energy
-57.2937
eV
Raw total energy
-57.2937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1581
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

La5Sm LaSm LaTh4

Computed at

2023-09-08 08:36:58.126179

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: agm005997698).

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 agm005997698
data_agm005997698
_cell_length_a     8.85633
_cell_length_b     8.85633
_cell_length_c     8.85633
_cell_angle_alpha  96.65858
_cell_angle_beta   100.06302
_cell_angle_gamma  135.17929
_cell_volume       452.40009
_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 0.49360 0.22621 0.26812 1.00000
  La2 La 0.50640 0.77452 0.73260 1.00000
  La3 La 0.04192 0.77379 0.26740 1.00000
  La4 La 0.95808 0.22548 0.73188 1.00000
  La5 La 0.15957 0.24869 0.40825 1.00000
  La6 La 0.84043 0.24868 0.08912 1.00000
  La7 La 0.15956 0.75131 0.91088 1.00000
  La8 La 0.84044 0.75132 0.59175 1.00000
  Sm1 Sm 0.50000 0.72363 0.22363 1.00000
  Sm2 Sm 0.50000 0.27637 0.77637 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
Get direct link