Navigation

HEAS Data Platform · Materials Science Database

La3SmY

Alexandria ALEX

Alex-ID: agm003705270 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La3SmY
Alex-ID
agm003705270
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
704.58
ų
Cell a
6.7576
Å
Cell b
10.4332
Å
Cell c
10.4332
Å
α angle
82.29
°
β angle
78.87
°
γ angle
78.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmY
La
12.00 · 60.0%
Sm
4.00 · 20.0%
Y
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-102.8969
eV
Raw total energy
-102.8969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
29.6201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5306_spg15

Decomposition

La5Sm LaSm LaY2

Computed at

2022-04-18 04:30:32.651528

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: agm003705270).

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 agm003705270
data_agm003705270
_cell_length_a     6.75760
_cell_length_b     10.43318
_cell_length_c     10.43318
_cell_angle_alpha  82.29223
_cell_angle_beta   78.87202
_cell_angle_gamma  78.87202
_cell_volume       704.57987
_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 0.14991 0.73771 0.86488 1.00000
  La2 La 0.35009 0.13512 0.26229 1.00000
  La3 La 0.85009 0.26229 0.13512 1.00000
  La4 La 0.64991 0.86488 0.73771 1.00000
  La5 La 0.34792 0.38787 0.01218 1.00000
  La6 La 0.15208 0.98782 0.61213 1.00000
  La7 La 0.65208 0.61213 0.98782 1.00000
  La8 La 0.84792 0.01218 0.38787 1.00000
  La9 La 0.06333 0.41085 0.78290 1.00000
  La10 La 0.43667 0.21710 0.58915 1.00000
  La11 La 0.93667 0.58915 0.21710 1.00000
  La12 La 0.56333 0.78290 0.41085 1.00000
  Sm1 Sm 0.75000 0.93499 0.06501 1.00000
  Sm2 Sm 0.25000 0.06501 0.93499 1.00000
  Sm3 Sm 0.75000 0.19122 0.80878 1.00000
  Sm4 Sm 0.25000 0.80878 0.19122 1.00000
  Y1 Y 0.55930 0.53111 0.66730 1.00000
  Y2 Y 0.94070 0.33270 0.46889 1.00000
  Y3 Y 0.44070 0.46889 0.33270 1.00000
  Y4 Y 0.05930 0.66730 0.53111 1.00000
Get direct link