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NdDy2Au3

Alexandria ALEX

Alex-ID: agm040073333 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdDy2Au3
Alex-ID
agm040073333
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
578.65
ų
Cell a
15.7702
Å
Cell b
15.7702
Å
Cell c
5.0941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2Au3
Nd
4.00 · 16.7%
Dy
8.00 · 33.3%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.8285
eV/atom
Corrected total energy
-115.1312
eV
Raw total energy
-115.1312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.8733
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

DyAu NdAu

Computed at

2025-04-14 04:28:42

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: agm040073333).

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 agm040073333
data_agm040073333
_cell_length_a     15.77018
_cell_length_b     15.77018
_cell_length_c     5.09409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.82272
_cell_volume       578.64704
_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
  Nd1 Nd 0.95828 0.04172 0.75000 1.00000
  Nd2 Nd 0.04172 0.95828 0.25000 1.00000
  Nd3 Nd 0.20751 0.79249 0.25000 1.00000
  Nd4 Nd 0.79249 0.20751 0.75000 1.00000
  Dy1 Dy 0.37432 0.62568 0.25000 1.00000
  Dy2 Dy 0.45863 0.54137 0.75000 1.00000
  Dy3 Dy 0.54137 0.45863 0.25000 1.00000
  Dy4 Dy 0.62568 0.37432 0.75000 1.00000
  Dy5 Dy 0.12394 0.87606 0.75000 1.00000
  Dy6 Dy 0.70892 0.29108 0.25000 1.00000
  Dy7 Dy 0.29108 0.70892 0.75000 1.00000
  Dy8 Dy 0.87606 0.12394 0.25000 1.00000
  Au1 Au 0.22249 0.30962 0.25000 1.00000
  Au2 Au 0.69038 0.77751 0.25000 1.00000
  Au3 Au 0.77751 0.69038 0.75000 1.00000
  Au4 Au 0.30962 0.22249 0.75000 1.00000
  Au5 Au 0.38719 0.13709 0.25000 1.00000
  Au6 Au 0.86291 0.61281 0.25000 1.00000
  Au7 Au 0.46214 0.04989 0.75000 1.00000
  Au8 Au 0.95011 0.53786 0.75000 1.00000
  Au9 Au 0.53786 0.95011 0.25000 1.00000
  Au10 Au 0.04989 0.46214 0.25000 1.00000
  Au11 Au 0.61281 0.86291 0.75000 1.00000
  Au12 Au 0.13709 0.38719 0.75000 1.00000
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