Navigation

HEAS Data Platform · Materials Science Database

La12Sm2Y5

Alexandria ALEX

Alex-ID: agm005674682 · Space group: C2/m (#12)

Basic Information

Formula
La12Sm2Y5
Alex-ID
agm005674682
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
676.24
ų
Cell a
5.8279
Å
Cell b
12.3328
Å
Cell c
12.3328
Å
α angle
52.22
°
β angle
76.43
°
γ angle
76.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Sm2Y5
La
12.00 · 63.2%
Sm
2.00 · 10.5%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-98.7311
eV
Raw total energy
-98.7311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

La5Sm LaSm LaY2

Computed at

2023-06-26 16:42:08.846066

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: agm005674682).

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 agm005674682
data_agm005674682
_cell_length_a     5.82792
_cell_length_b     12.33280
_cell_length_c     12.33280
_cell_angle_alpha  52.22021
_cell_angle_beta   76.42590
_cell_angle_gamma  76.42590
_cell_volume       676.24142
_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 0.07182 0.87784 0.87784 1.00000
  La2 La 0.19983 0.52483 0.08593 1.00000
  La3 La 0.19983 0.08593 0.52483 1.00000
  La4 La 0.60365 0.62715 0.20759 1.00000
  La5 La 0.60365 0.20759 0.62715 1.00000
  La6 La 0.12675 0.42465 0.42465 1.00000
  La7 La 0.87325 0.57535 0.57535 1.00000
  La8 La 0.39635 0.37285 0.79241 1.00000
  La9 La 0.39635 0.79241 0.37285 1.00000
  La10 La 0.80017 0.47517 0.91407 1.00000
  La11 La 0.80017 0.91407 0.47517 1.00000
  La12 La 0.92818 0.12216 0.12216 1.00000
  Sm1 Sm 0.00000 0.19883 0.80117 1.00000
  Sm2 Sm 1.00000 0.80117 0.19883 1.00000
  Y1 Y 0.35934 0.18441 0.18441 1.00000
  Y2 Y 0.73062 0.29074 0.29074 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.26938 0.70926 0.70926 1.00000
  Y5 Y 0.64066 0.81559 0.81559 1.00000
Get direct link