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LaDy3Au2

Alexandria ALEX

Alex-ID: agm072018336 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LaDy3Au2
Alex-ID
agm072018336
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
185.16
ų
Cell a
7.3171
Å
Cell b
7.3171
Å
Cell c
3.9919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy3Au2
La
1.00 · 16.7%
Dy
3.00 · 50.0%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.4647
eV/atom
Corrected total energy
-28.0813
eV
Raw total energy
-28.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.3807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

Dy2Au La7Au3 DyAu

Computed at

2025-04-13 19:12:44

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: agm072018336).

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 agm072018336
data_agm072018336
_cell_length_a     7.31707
_cell_length_b     7.31707
_cell_length_c     3.99185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95936
_cell_volume       185.16453
_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 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.16678 0.83322 0.00000 1.00000
  Au2 Au 0.83322 0.16678 0.00000 1.00000
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