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La8(SmY)3

Alexandria ALEX

Alex-ID: agm005689844 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La8(SmY)3
Alex-ID
agm005689844
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
494.08
ų
Cell a
5.7716
Å
Cell b
9.9274
Å
Cell c
9.9274
Å
α angle
101.81
°
β angle
73.10
°
γ angle
73.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8(SmY)3
La
8.00 · 57.1%
Sm
3.00 · 21.4%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
0.0920
eV/atom
Corrected total energy
-71.6911
eV
Raw total energy
-71.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
20.3010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La5Sm LaSm LaY2

Computed at

2023-06-29 12:19:55.203391

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: agm005689844).

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 agm005689844
data_agm005689844
_cell_length_a     5.77165
_cell_length_b     9.92741
_cell_length_c     9.92741
_cell_angle_alpha  101.81237
_cell_angle_beta   73.10058
_cell_angle_gamma  73.10057
_cell_volume       494.08247
_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 0.65811 0.11371 0.57007 1.00000
  La2 La 0.34189 0.88629 0.42993 1.00000
  La3 La 0.65811 0.57007 0.11371 1.00000
  La4 La 0.34189 0.42993 0.88629 1.00000
  La5 La 0.83768 0.76826 0.55639 1.00000
  La6 La 0.16232 0.23174 0.44361 1.00000
  La7 La 0.83768 0.55639 0.76826 1.00000
  La8 La 0.16232 0.44361 0.23174 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.82203 0.17797 1.00000
  Sm3 Sm 1.00000 0.17797 0.82203 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.80251 0.19749 0.19749 1.00000
  Y3 Y 0.19749 0.80251 0.80251 1.00000
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