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La2Dy12Y

Alexandria ALEX

Alex-ID: agm005771706 · Space group: Immm (#71)

Basic Information

Formula
La2Dy12Y
Alex-ID
agm005771706
Elements
3
Sites
30
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
970.11
ų
Cell a
6.5884
Å
Cell b
6.5870
Å
Cell c
25.4829
Å
α angle
78.50
°
β angle
89.07
°
γ angle
115.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy12Y
La
4.00 · 13.3%
Dy
24.00 · 80.0%
Y
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
0.0594
eV/atom
Corrected total energy
-141.3446
eV
Raw total energy
-141.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
48.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_74_spg15

Decomposition

Dy5Y LaDy4 LaY2

Computed at

2023-07-21 08:44:15.223098

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: agm005771706).

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 agm005771706
data_agm005771706
_cell_length_a     6.58838
_cell_length_b     6.58698
_cell_length_c     25.48293
_cell_angle_alpha  78.49738
_cell_angle_beta   89.06907
_cell_angle_gamma  115.67089
_cell_volume       970.10542
_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 0.61925 0.98422 0.26794 1.00000
  La2 La 0.11944 0.48448 0.26796 1.00000
  La3 La 0.88075 0.51578 0.73206 1.00000
  La4 La 0.38056 0.01552 0.73204 1.00000
  Dy1 Dy 0.34694 0.44837 0.79978 1.00000
  Dy2 Dy 0.84637 0.94873 0.79987 1.00000
  Dy3 Dy 0.53496 0.57253 0.92675 1.00000
  Dy4 Dy 0.06379 0.63170 0.86714 1.00000
  Dy5 Dy 0.08610 0.91792 0.33485 1.00000
  Dy6 Dy 0.43621 0.86830 0.13286 1.00000
  Dy7 Dy 0.69763 0.40037 0.59709 1.00000
  Dy8 Dy 0.58640 0.41750 0.33476 1.00000
  Dy9 Dy 0.03509 0.07255 0.92676 1.00000
  Dy10 Dy 0.96504 0.92747 0.07325 1.00000
  Dy11 Dy 0.22665 0.45794 0.53980 1.00000
  Dy12 Dy 0.80237 0.09963 0.40291 1.00000
  Dy13 Dy 0.91360 0.08250 0.66524 1.00000
  Dy14 Dy 0.27335 0.04206 0.46020 1.00000
  Dy15 Dy 0.46491 0.42745 0.07324 1.00000
  Dy16 Dy 0.77329 0.54215 0.46006 1.00000
  Dy17 Dy 0.72671 0.95785 0.53994 1.00000
  Dy18 Dy 0.15306 0.05163 0.20022 1.00000
  Dy19 Dy 0.19752 0.90019 0.59731 1.00000
  Dy20 Dy 0.41390 0.58208 0.66515 1.00000
  Dy21 Dy 0.56356 0.13139 0.86748 1.00000
  Dy22 Dy 0.65363 0.55127 0.20013 1.00000
  Dy23 Dy 0.30248 0.59981 0.40269 1.00000
  Dy24 Dy 0.93644 0.36861 0.13252 1.00000
  Y1 Y 0.50006 0.99955 0.00019 1.00000
  Y2 Y 0.99994 0.50045 0.99981 1.00000
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