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NdDy3Au4

Alexandria ALEX

Alex-ID: agm005954259 · Space group: R-3m (#166)

Basic Information

Formula
NdDy3Au4
Alex-ID
agm005954259
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.79
ų
Cell a
5.1186
Å
Cell b
5.1186
Å
Cell c
8.9541
Å
α angle
73.39
°
β angle
73.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3Au4
Au
4.00 · 50.0%
Nd
1.00 · 12.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.8312
eV/atom
Corrected total energy
-38.3426
eV
Raw total energy
-38.3426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

DyAu NdAu

Computed at

2023-09-30 23:37:27.832228

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: agm005954259).

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 agm005954259
data_agm005954259
_cell_length_a     5.11864
_cell_length_b     5.11864
_cell_length_c     8.95409
_cell_angle_alpha  73.39173
_cell_angle_beta   73.39173
_cell_angle_gamma  60.00000
_cell_volume       191.78601
_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
  Au1 Au 0.87222 0.87222 0.38335 1.00000
  Au2 Au 0.37976 0.37976 0.86071 1.00000
  Au3 Au 0.12778 0.12778 0.61665 1.00000
  Au4 Au 0.62024 0.62024 0.13929 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.24902 0.24902 0.25293 1.00000
  Dy2 Dy 0.75098 0.75098 0.74707 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
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