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La5Sm2Y5

Alexandria ALEX

Alex-ID: agm005644201 · Space group: C2/m (#12)

Basic Information

Formula
La5Sm2Y5
Alex-ID
agm005644201
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.88
ų
Cell a
5.8110
Å
Cell b
9.1747
Å
Cell c
9.1625
Å
α angle
101.64
°
β angle
71.51
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sm2Y5
La
5.00 · 41.7%
Sm
2.00 · 16.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
0.0589
eV/atom
Corrected total energy
-65.6922
eV
Raw total energy
-65.6922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
18.9397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

La5Sm LaSm LaY2

Computed at

2023-06-19 15:21:19.364538

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: agm005644201).

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 agm005644201
data_agm005644201
_cell_length_a     5.81095
_cell_length_b     9.17470
_cell_length_c     9.16247
_cell_angle_alpha  101.64380
_cell_angle_beta   71.51199
_cell_angle_gamma  71.53753
_cell_volume       413.88442
_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 0.66306 0.21586 0.45802 1.00000
  La2 La 0.99658 0.25156 0.75528 1.00000
  La3 La 0.00342 0.74844 0.24472 1.00000
  La4 La 0.33694 0.78414 0.54198 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33477 0.54280 0.78766 1.00000
  Sm2 Sm 0.66523 0.45720 0.21234 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.66959 0.70554 0.95529 1.00000
  Y3 Y 0.33153 0.04448 0.29246 1.00000
  Y4 Y 0.66847 0.95552 0.70754 1.00000
  Y5 Y 0.33041 0.29446 0.04471 1.00000
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