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La8Dy2Y3

Alexandria ALEX

Alex-ID: agm005602885 · Space group: C2/m (#12)

Basic Information

Formula
La8Dy2Y3
Alex-ID
agm005602885
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.04
ų
Cell a
6.1657
Å
Cell b
8.9817
Å
Cell c
8.9817
Å
α angle
83.63
°
β angle
74.17
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Dy2Y3
La
8.00 · 61.5%
Dy
2.00 · 15.4%
Y
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
0.1514
eV/atom
Corrected total energy
-66.0480
eV
Raw total energy
-66.0480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La5Dy LaDy4 LaY2

Computed at

2023-06-16 16:24:58.744385

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: agm005602885).

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 agm005602885
data_agm005602885
_cell_length_a     6.16566
_cell_length_b     8.98169
_cell_length_c     8.98168
_cell_angle_alpha  83.63200
_cell_angle_beta   74.17382
_cell_angle_gamma  74.17382
_cell_volume       460.03525
_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 0.21496 0.55633 0.55633 1.00000
  La2 La 0.78504 0.44367 0.44367 1.00000
  La3 La 0.92047 0.14566 0.14566 1.00000
  La4 La 0.07953 0.85434 0.85434 1.00000
  La5 La 0.65363 0.58706 0.08115 1.00000
  La6 La 0.65363 0.08115 0.58706 1.00000
  La7 La 0.34637 0.91885 0.41294 1.00000
  La8 La 0.34637 0.41294 0.91885 1.00000
  Dy1 Dy 0.34494 0.29735 0.29735 1.00000
  Dy2 Dy 0.65506 0.70265 0.70265 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.25418 0.74582 1.00000
  Y3 Y 1.00000 0.74582 0.25418 1.00000
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