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La3Dy5

Alexandria ALEX

Alex-ID: agm010191069 · Space group: Amm2 (#38)

Basic Information

Formula
La3Dy5
Alex-ID
agm010191069
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
542.20
ų
Cell a
8.6117
Å
Cell b
8.6117
Å
Cell c
7.3421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy5
La
6.00 · 37.5%
Dy
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-75.0875
eV
Raw total energy
-75.0875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
28.2970
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

La5Dy LaDy4

Computed at

2024-05-10 01:07:42.544697

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: agm010191069).

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 agm010191069
data_agm010191069
_cell_length_a     8.61175
_cell_length_b     8.61175
_cell_length_c     7.34209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.27407
_cell_volume       542.20068
_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 0.95674 0.04326 0.50000 1.00000
  La2 La 0.53890 0.95809 0.50000 1.00000
  La3 La 0.20905 0.79095 0.23823 1.00000
  La4 La 0.20905 0.79095 0.76177 1.00000
  La5 La 0.04191 0.46110 0.50000 1.00000
  La6 La 0.45969 0.54031 0.00000 1.00000
  Dy1 Dy 0.95402 0.04598 0.00000 1.00000
  Dy2 Dy 0.55013 0.96671 0.00000 1.00000
  Dy3 Dy 0.79078 0.70636 0.24749 1.00000
  Dy4 Dy 0.79078 0.70636 0.75251 1.00000
  Dy5 Dy 0.03329 0.44987 0.00000 1.00000
  Dy6 Dy 0.46327 0.53673 0.50000 1.00000
  Dy7 Dy 0.70755 0.29245 0.24931 1.00000
  Dy8 Dy 0.70755 0.29245 0.75069 1.00000
  Dy9 Dy 0.29364 0.20922 0.24749 1.00000
  Dy10 Dy 0.29364 0.20922 0.75251 1.00000
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