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La12Dy6Y

Alexandria ALEX

Alex-ID: agm006116816 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La12Dy6Y
Alex-ID
agm006116816
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
680.98
ų
Cell a
9.3415
Å
Cell b
9.3415
Å
Cell c
9.3415
Å
α angle
106.89
°
β angle
106.89
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Dy6Y
La
12.00 · 63.2%
Dy
6.00 · 31.6%
Y
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
0.2216
eV/atom
Corrected total energy
-89.0040
eV
Raw total energy
-89.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.9702
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB6C12_35_spg148

Decomposition

La5Dy LaDy4 LaY2

Computed at

2023-08-30 04:23:24.051997

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: agm006116816).

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 agm006116816
data_agm006116816
_cell_length_a     9.34154
_cell_length_b     9.34154
_cell_length_c     9.34154
_cell_angle_alpha  106.88640
_cell_angle_beta   106.88640
_cell_angle_gamma  106.88641
_cell_volume       680.98477
_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 0.48801 0.19381 0.58366 1.00000
  La2 La 0.19381 0.58366 0.48801 1.00000
  La3 La 0.58366 0.48801 0.19381 1.00000
  La4 La 0.51199 0.80619 0.41634 1.00000
  La5 La 0.80619 0.41634 0.51199 1.00000
  La6 La 0.41634 0.51199 0.80619 1.00000
  La7 La 0.28722 0.11732 0.81614 1.00000
  La8 La 0.18386 0.71278 0.88268 1.00000
  La9 La 0.88268 0.18386 0.71278 1.00000
  La10 La 0.71278 0.88268 0.18386 1.00000
  La11 La 0.81614 0.28722 0.11732 1.00000
  La12 La 0.11732 0.81614 0.28722 1.00000
  Dy1 Dy 0.08787 0.19198 0.44115 1.00000
  Dy2 Dy 0.80802 0.55885 0.91213 1.00000
  Dy3 Dy 0.55885 0.91213 0.80802 1.00000
  Dy4 Dy 0.91213 0.80802 0.55885 1.00000
  Dy5 Dy 0.19198 0.44115 0.08787 1.00000
  Dy6 Dy 0.44115 0.08787 0.19198 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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