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NdDy3Ag4

Alexandria ALEX

Alex-ID: agm014747538 · Space group: R-3m (#166)

Basic Information

Formula
NdDy3Ag4
Alex-ID
agm014747538
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.34
ų
Cell a
9.0040
Å
Cell b
9.0040
Å
Cell c
9.0040
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3Ag4
Nd
1.00 · 12.5%
Dy
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.3016
eV/atom
Corrected total energy
-32.4015
eV
Raw total energy
-32.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.1872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

NdDy4Ag5 NdDyAg2

Computed at

2025-01-22 05:01:27

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: agm014747538).

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 agm014747538
data_agm014747538
_cell_length_a     9.00403
_cell_length_b     9.00403
_cell_length_c     9.00403
_cell_angle_alpha  33.43350
_cell_angle_beta   33.43350
_cell_angle_gamma  33.43350
_cell_volume       197.34171
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75093 0.75093 0.75093 1.00000
  Dy2 Dy 0.24907 0.24907 0.24907 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.12690 0.12690 0.12690 1.00000
  Ag2 Ag 0.62223 0.62223 0.62223 1.00000
  Ag3 Ag 0.87310 0.87310 0.87310 1.00000
  Ag4 Ag 0.37777 0.37777 0.37777 1.00000
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