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La6SmY

Alexandria ALEX

Alex-ID: agm047117481 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La6SmY
Alex-ID
agm047117481
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
285.91
ų
Cell a
6.3909
Å
Cell b
3.7044
Å
Cell c
12.2643
Å
α angle
90.00
°
β angle
100.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6SmY
La
6.00 · 75.0%
Sm
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-40.6527
eV
Raw total energy
-40.6526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
13.9317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_350_spg2

Decomposition

La7Y La5Sm LaY2

Computed at

2025-07-01 14:07:52

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: agm047117481).

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 agm047117481
data_agm047117481
_cell_length_a     6.39092
_cell_length_b     3.70444
_cell_length_c     12.26430
_cell_angle_alpha  90.00000
_cell_angle_beta   100.03434
_cell_angle_gamma  90.00000
_cell_volume       285.91368
_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 0.74836 0.00000 0.74962 1.00000
  La2 La 0.25164 0.00000 0.25038 1.00000
  La3 La 0.74897 0.50000 0.24858 1.00000
  La4 La 0.25103 0.50000 0.75142 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  La6 La 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
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