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La3Y6Sc

Alexandria ALEX

Alex-ID: agm006016735 · Space group: R-3 (#148)

Basic Information

Formula
La3Y6Sc
Alex-ID
agm006016735
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
330.20
ų
Cell a
9.9499
Å
Cell b
9.9499
Å
Cell c
6.9161
Å
α angle
44.00
°
β angle
44.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y6Sc
La
3.00 · 30.0%
Y
6.00 · 60.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
0.2345
eV/atom
Corrected total energy
-57.5477
eV
Raw total energy
-57.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
22.1682
Total magnetisation
0.0549
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

LaY2 Sc

Computed at

2023-09-21 17:00:51

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: agm006016735).

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 agm006016735
data_agm006016735
_cell_length_a     9.94995
_cell_length_b     9.94995
_cell_length_c     6.91615
_cell_angle_alpha  44.00104
_cell_angle_beta   44.00104
_cell_angle_gamma  60.00000
_cell_volume       330.20323
_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 0.35045 0.35045 0.94864 1.00000
  La2 La 0.60169 0.60169 0.19492 1.00000
  La3 La 0.09874 0.09874 0.70377 1.00000
  Y1 Y 0.92353 0.60671 0.20553 1.00000
  Y2 Y 0.26423 0.92353 0.20553 1.00000
  Y3 Y 0.60671 0.26423 0.20553 1.00000
  Y4 Y 0.09288 0.43530 0.69564 1.00000
  Y5 Y 0.77617 0.09288 0.69564 1.00000
  Y6 Y 0.43530 0.77617 0.69564 1.00000
  Sc1 Sc 0.85028 0.85028 0.44916 1.00000
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