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La4Sm3Y8

Alexandria ALEX

Alex-ID: agm005705326 · Space group: R-3m (#166)

Basic Information

Formula
La4Sm3Y8
Alex-ID
agm005705326
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
519.68
ų
Cell a
7.0708
Å
Cell b
7.0708
Å
Cell c
12.6775
Å
α angle
73.81
°
β angle
73.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sm3Y8
La
4.00 · 26.7%
Sm
3.00 · 20.0%
Y
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
0.1158
eV/atom
Corrected total energy
-83.8473
eV
Raw total energy
-83.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4849
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Sm LaY2

Computed at

2023-06-29 19:46:51.139300

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: agm005705326).

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 agm005705326
data_agm005705326
_cell_length_a     7.07081
_cell_length_b     7.07081
_cell_length_c     12.67754
_cell_angle_alpha  73.80692
_cell_angle_beta   73.80692
_cell_angle_gamma  59.99999
_cell_volume       519.67534
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.33597 0.33597 0.99208 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.66403 0.66403 0.00792 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.24502 0.24502 0.26495 1.00000
  Y2 Y 0.24793 0.74993 0.25221 1.00000
  Y3 Y 0.74993 0.74993 0.25221 1.00000
  Y4 Y 0.74993 0.24793 0.25221 1.00000
  Y5 Y 0.75498 0.75498 0.73505 1.00000
  Y6 Y 0.75207 0.25007 0.74779 1.00000
  Y7 Y 0.25007 0.25007 0.74779 1.00000
  Y8 Y 0.25007 0.75207 0.74779 1.00000
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