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La8NdSm6

Alexandria ALEX

Alex-ID: agm006002175 · Space group: R-3 (#148)

Basic Information

Formula
La8NdSm6
Alex-ID
agm006002175
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
532.17
ų
Cell a
9.9710
Å
Cell b
9.9710
Å
Cell c
8.4464
Å
α angle
53.82
°
β angle
53.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8NdSm6
La
8.00 · 53.3%
Nd
1.00 · 6.7%
Sm
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.1237
eV/atom
Corrected total energy
-70.6772
eV
Raw total energy
-70.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

La2Nd LaSm

Computed at

2023-08-31 07:41:51.912479

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: agm006002175).

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 agm006002175
data_agm006002175
_cell_length_a     9.97105
_cell_length_b     9.97105
_cell_length_c     8.44639
_cell_angle_alpha  53.82490
_cell_angle_beta   53.82491
_cell_angle_gamma  60.00000
_cell_volume       532.16835
_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 0.86665 0.37330 0.70893 1.00000
  La2 La 0.94889 0.13335 0.29107 1.00000
  La3 La 0.62670 0.94889 0.29107 1.00000
  La4 La 0.24317 0.24317 0.27049 1.00000
  La5 La 0.75683 0.75683 0.72951 1.00000
  La6 La 0.37330 0.05111 0.70893 1.00000
  La7 La 0.05111 0.86665 0.70893 1.00000
  La8 La 0.13335 0.62670 0.29107 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.82524 0.56014 0.22964 1.00000
  Sm2 Sm 0.61502 0.17476 0.77036 1.00000
  Sm3 Sm 0.43986 0.61502 0.77036 1.00000
  Sm4 Sm 0.56014 0.38498 0.22964 1.00000
  Sm5 Sm 0.38498 0.82524 0.22964 1.00000
  Sm6 Sm 0.17476 0.43986 0.77036 1.00000
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