Navigation

HEAS Data Platform · Materials Science Database

La6Sm8H

Alexandria ALEX

Alex-ID: agm071978252 · Space group: P-1 (#2)

Basic Information

Formula
La6Sm8H
Alex-ID
agm071978252
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
491.79
ų
Cell a
6.3633
Å
Cell b
8.2036
Å
Cell c
9.7452
Å
α angle
85.18
°
β angle
77.54
°
γ angle
82.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sm8H
La
6.00 · 40.0%
Sm
8.00 · 53.3%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.0396
eV/atom
Corrected total energy
-71.1859
eV
Raw total energy
-71.1859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_606_spg2

Decomposition

La3Sm5 LaSm SmH2

Computed at

2024-10-06 11:45:28.120819

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: agm071978252).

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 agm071978252
data_agm071978252
_cell_length_a     6.36333
_cell_length_b     8.20360
_cell_length_c     9.74520
_cell_angle_alpha  85.17658
_cell_angle_beta   77.53693
_cell_angle_gamma  82.62649
_cell_volume       491.78922
_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 0.03624 0.92966 0.17870 1.00000
  La2 La 0.89131 0.21324 0.46217 1.00000
  La3 La 0.31913 0.35824 0.60999 1.00000
  La4 La 0.96376 0.07034 0.82130 1.00000
  La5 La 0.10869 0.78676 0.53783 1.00000
  La6 La 0.68087 0.64176 0.39001 1.00000
  Sm1 Sm 0.25679 0.49784 0.24479 1.00000
  Sm2 Sm 0.74321 0.50216 0.75521 1.00000
  Sm3 Sm 0.18054 0.64037 0.89636 1.00000
  Sm4 Sm 0.46441 0.07455 0.31854 1.00000
  Sm5 Sm 0.60350 0.78124 0.03401 1.00000
  Sm6 Sm 0.81946 0.35963 0.10364 1.00000
  Sm7 Sm 0.53559 0.92545 0.68146 1.00000
  Sm8 Sm 0.39650 0.21876 0.96599 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
Get direct link