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LaDy6Y2Sc3

Alexandria ALEX

Alex-ID: agm004629366 · Space group: C2/m (#12)

Basic Information

Formula
LaDy6Y2Sc3
Alex-ID
agm004629366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.78
ų
Cell a
6.0732
Å
Cell b
6.0732
Å
Cell c
11.5361
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy6Y2Sc3
La
1.00 · 8.3%
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
0.0520
eV/atom
Corrected total energy
-63.8464
eV
Raw total energy
-63.8464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
17.8478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Dy5Y LaDy4 Sc LaY2

Computed at

2022-06-29 03:07:36.744412

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: agm004629366).

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 agm004629366
data_agm004629366
_cell_length_a     6.07322
_cell_length_b     6.07322
_cell_length_c     11.53605
_cell_angle_alpha  95.03271
_cell_angle_beta   95.03271
_cell_angle_gamma  119.99892
_cell_volume       362.77813
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.91235 0.57851 0.73789 1.00000
  Dy2 Dy 0.75371 0.75371 0.26229 1.00000
  Dy3 Dy 0.08765 0.42149 0.26211 1.00000
  Dy4 Dy 0.57851 0.91235 0.73789 1.00000
  Dy5 Dy 0.24629 0.24629 0.73771 1.00000
  Dy6 Dy 0.42149 0.08765 0.26211 1.00000
  Y1 Y 0.33341 0.66659 0.00000 1.00000
  Y2 Y 0.66659 0.33341 0.00000 1.00000
  Sc1 Sc 0.16691 0.83309 0.50000 1.00000
  Sc2 Sc 0.83309 0.16691 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
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