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NdDyY3

Alexandria ALEX

Alex-ID: agm003705306 · Space group: C2/c (#15)

Basic Information

Formula
NdDyY3
Alex-ID
agm003705306
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
661.02
ų
Cell a
9.8080
Å
Cell b
8.7938
Å
Cell c
8.7938
Å
α angle
117.78
°
β angle
95.10
°
γ angle
95.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyY3
Nd
4.00 · 20.0%
Dy
4.00 · 20.0%
Y
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.1136
eV/atom
Corrected total energy
-112.7900
eV
Raw total energy
-112.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
29.3141
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_4878_spg15

Decomposition

Nd2DyY6 Dy5Y NdY2

Computed at

2022-04-18 03:50:24.241977

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: agm003705306).

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 agm003705306
data_agm003705306
_cell_length_a     9.80797
_cell_length_b     8.79383
_cell_length_c     8.79383
_cell_angle_alpha  117.78061
_cell_angle_beta   95.10346
_cell_angle_gamma  95.10346
_cell_volume       661.02334
_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 0.54400 0.29257 0.19268 1.00000
  Nd2 Nd 0.04400 0.19268 0.29257 1.00000
  Nd3 Nd 0.95600 0.80732 0.70743 1.00000
  Nd4 Nd 0.45600 0.70743 0.80732 1.00000
  Dy1 Dy 0.75000 0.40596 0.59404 1.00000
  Dy2 Dy 0.25000 0.01797 0.98203 1.00000
  Dy3 Dy 0.75000 0.98203 0.01797 1.00000
  Dy4 Dy 0.25000 0.59404 0.40596 1.00000
  Y1 Y 0.38171 0.29476 0.50308 1.00000
  Y2 Y 0.55677 0.12273 0.74526 1.00000
  Y3 Y 0.88171 0.50308 0.29476 1.00000
  Y4 Y 0.11829 0.49692 0.70524 1.00000
  Y5 Y 0.81391 0.97987 0.42368 1.00000
  Y6 Y 0.05677 0.74526 0.12273 1.00000
  Y7 Y 0.61829 0.70524 0.49692 1.00000
  Y8 Y 0.94323 0.25474 0.87727 1.00000
  Y9 Y 0.44323 0.87727 0.25474 1.00000
  Y10 Y 0.31391 0.42368 0.97987 1.00000
  Y11 Y 0.18609 0.02013 0.57632 1.00000
  Y12 Y 0.68609 0.57632 0.02013 1.00000
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