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La8Sm6Os

Alexandria ALEX

Alex-ID: agm072129753 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La8Sm6Os
Alex-ID
agm072129753
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
529.66
ų
Cell a
8.4285
Å
Cell b
8.4340
Å
Cell c
8.4354
Å
α angle
72.40
°
β angle
72.38
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Sm6Os
La
8.00 · 53.3%
Sm
6.00 · 40.0%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-78.8235
eV
Raw total energy
-78.8235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
22.1641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

La3Sm5 LaSm La4Os

Computed at

2024-10-11 10:20:51.047839

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: agm072129753).

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 agm072129753
data_agm072129753
_cell_length_a     8.42849
_cell_length_b     8.43400
_cell_length_c     8.43536
_cell_angle_alpha  72.39568
_cell_angle_beta   72.37815
_cell_angle_gamma  72.31460
_cell_volume       529.65851
_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 0.52923 0.16514 0.50011 1.00000
  La2 La 0.04739 0.68337 0.01821 1.00000
  La3 La 0.44917 0.53998 0.71729 1.00000
  La4 La 0.90397 0.38259 0.42021 1.00000
  La5 La 0.74655 0.08550 0.87504 1.00000
  La6 La 0.12655 0.30810 0.80063 1.00000
  La7 La 0.67245 0.46572 0.09724 1.00000
  La8 La 0.82983 0.76237 0.64314 1.00000
  Sm1 Sm 0.18959 0.95735 0.57742 1.00000
  Sm2 Sm 0.32125 0.24244 0.16051 1.00000
  Sm3 Sm 0.60650 0.82558 0.29221 1.00000
  Sm4 Sm 0.38684 0.89104 0.94057 1.00000
  Sm5 Sm 0.25529 0.60565 0.35738 1.00000
  Sm6 Sm 0.96987 0.02247 0.22617 1.00000
  Os1 Os 0.78782 0.42405 0.75877 1.00000
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