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La3Dy8Y3

Alexandria ALEX

Alex-ID: agm005689938 · Space group: Immm (#71)

Basic Information

Formula
La3Dy8Y3
Alex-ID
agm005689938
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.00
ų
Cell a
5.7101
Å
Cell b
9.7603
Å
Cell c
9.7603
Å
α angle
102.03
°
β angle
72.99
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy8Y3
La
3.00 · 21.4%
Dy
8.00 · 57.1%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
0.1051
eV/atom
Corrected total energy
-69.5301
eV
Raw total energy
-69.5301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
23.4816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Dy5Y LaDy4 LaY2

Computed at

2023-06-29 11:33:19.859704

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: agm005689938).

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 agm005689938
data_agm005689938
_cell_length_a     5.71007
_cell_length_b     9.76027
_cell_length_c     9.76030
_cell_angle_alpha  102.03075
_cell_angle_beta   72.99000
_cell_angle_gamma  72.98995
_cell_volume       470.99506
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 1.00000 0.81401 0.18599 1.00000
  La3 La 0.00000 0.18599 0.81401 1.00000
  Dy1 Dy 0.66158 0.11854 0.55827 1.00000
  Dy2 Dy 0.33842 0.88146 0.44173 1.00000
  Dy3 Dy 0.66158 0.55827 0.11854 1.00000
  Dy4 Dy 0.33842 0.44173 0.88146 1.00000
  Dy5 Dy 0.84137 0.76041 0.55688 1.00000
  Dy6 Dy 0.15863 0.23959 0.44312 1.00000
  Dy7 Dy 0.84137 0.55688 0.76041 1.00000
  Dy8 Dy 0.15863 0.44312 0.23959 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79836 0.20163 0.20163 1.00000
  Y3 Y 0.20164 0.79837 0.79837 1.00000
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