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La2Sm5Y12

Alexandria ALEX

Alex-ID: agm005653885 · Space group: P-1 (#2)

Basic Information

Formula
La2Sm5Y12
Alex-ID
agm005653885
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
629.14
ų
Cell a
6.2451
Å
Cell b
10.8249
Å
Cell c
15.7058
Å
α angle
143.45
°
β angle
93.99
°
γ angle
84.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm5Y12
La
2.00 · 10.5%
Sm
5.00 · 26.3%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-110.6800
eV
Raw total energy
-110.6800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Sm2Y SmY2 LaY2

Computed at

2023-06-26 23:13:50.241141

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: agm005653885).

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 agm005653885
data_agm005653885
_cell_length_a     6.24509
_cell_length_b     10.82492
_cell_length_c     15.70582
_cell_angle_alpha  143.45005
_cell_angle_beta   93.98707
_cell_angle_gamma  84.34530
_cell_volume       629.14006
_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 0.89580 0.04924 0.91806 1.00000
  La2 La 0.10420 0.95076 0.08194 1.00000
  Sm1 Sm 0.42175 0.78567 0.81314 1.00000
  Sm2 Sm 0.52540 0.74056 0.39638 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.47460 0.25944 0.60362 1.00000
  Sm5 Sm 0.57825 0.21433 0.18686 1.00000
  Y1 Y 0.78770 0.10419 0.34294 1.00000
  Y2 Y 0.15858 0.42054 0.86897 1.00000
  Y3 Y 0.63185 0.68400 0.97461 1.00000
  Y4 Y 0.05283 0.47770 0.29181 1.00000
  Y5 Y 0.73621 0.63034 0.55130 1.00000
  Y6 Y 0.68499 0.15904 0.76315 1.00000
  Y7 Y 0.31501 0.84096 0.23685 1.00000
  Y8 Y 0.94717 0.52230 0.70819 1.00000
  Y9 Y 0.26379 0.36966 0.44870 1.00000
  Y10 Y 0.84142 0.57946 0.13103 1.00000
  Y11 Y 0.36815 0.31600 0.02539 1.00000
  Y12 Y 0.21230 0.89581 0.65706 1.00000
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