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La5Dy8Y

Alexandria ALEX

Alex-ID: agm006114811 · Space group: C2/m (#12)

Basic Information

Formula
La5Dy8Y
Alex-ID
agm006114811
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
469.85
ų
Cell a
3.5662
Å
Cell b
17.0391
Å
Cell c
8.9624
Å
α angle
62.30
°
β angle
101.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Dy8Y
La
5.00 · 35.7%
Dy
8.00 · 57.1%
Y
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-67.0936
eV
Raw total energy
-67.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
22.1558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

La5Dy LaDy4 LaY2

Computed at

2023-08-11 21:33:00.828893

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: agm006114811).

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 agm006114811
data_agm006114811
_cell_length_a     3.56620
_cell_length_b     17.03911
_cell_length_c     8.96239
_cell_angle_alpha  62.29979
_cell_angle_beta   101.47579
_cell_angle_gamma  90.00000
_cell_volume       469.85240
_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 0.28646 0.64447 0.57292 1.00000
  La2 La 0.71349 0.35552 0.42697 1.00000
  La3 La 0.35620 0.93925 0.71239 1.00000
  La4 La 0.64387 0.06074 0.28774 1.00000
  La5 La 0.00001 0.00005 0.00002 1.00000
  Dy1 Dy 0.07542 0.27935 0.15083 1.00000
  Dy2 Dy 0.92459 0.72062 0.84918 1.00000
  Dy3 Dy 0.14572 0.56112 0.29144 1.00000
  Dy4 Dy 0.85423 0.43885 0.70847 1.00000
  Dy5 Dy 0.21708 0.85381 0.43416 1.00000
  Dy6 Dy 0.78296 0.14619 0.56592 1.00000
  Dy7 Dy 0.58056 0.77643 0.16112 1.00000
  Dy8 Dy 0.41945 0.22361 0.83890 1.00000
  Y1 Y 0.49997 0.49998 0.99994 1.00000
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