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La6Sm8O

Alexandria ALEX

Alex-ID: agm072963847 · Space group: P-1 (#2)

Basic Information

Formula
La6Sm8O
Alex-ID
agm072963847
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
497.02
ų
Cell a
6.5930
Å
Cell b
9.0628
Å
Cell c
9.5468
Å
α angle
107.59
°
β angle
104.13
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sm8O
La
6.00 · 40.0%
Sm
8.00 · 53.3%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.3374
eV/atom
Corrected total energy
-77.3725
eV
Raw total energy
-76.6702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
20.8852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

La3Sm5 LaSm La2O3

Computed at

2024-10-07 07:40:52.206176

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: agm072963847).

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 agm072963847
data_agm072963847
_cell_length_a     6.59296
_cell_length_b     9.06279
_cell_length_c     9.54683
_cell_angle_alpha  107.58805
_cell_angle_beta   104.13333
_cell_angle_gamma  103.58909
_cell_volume       497.02360
_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 0.95129 0.54661 0.16934 1.00000
  La2 La 0.33164 0.83259 0.54737 1.00000
  La3 La 0.77625 0.59046 0.50288 1.00000
  La4 La 0.04871 0.45339 0.83066 1.00000
  La5 La 0.66836 0.16741 0.45263 1.00000
  La6 La 0.22375 0.40954 0.49712 1.00000
  Sm1 Sm 0.10141 0.97271 0.25527 1.00000
  Sm2 Sm 0.89859 0.02729 0.74473 1.00000
  Sm3 Sm 0.24751 0.86719 0.90145 1.00000
  Sm4 Sm 0.30297 0.28516 0.11762 1.00000
  Sm5 Sm 0.52001 0.74873 0.20738 1.00000
  Sm6 Sm 0.75249 0.13281 0.09855 1.00000
  Sm7 Sm 0.69703 0.71484 0.88238 1.00000
  Sm8 Sm 0.47999 0.25127 0.79262 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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