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Nd2Dy6Y3Er

Alexandria ALEX

Alex-ID: agm017392868 · Space group: P-31m (#162)

Basic Information

Formula
Nd2Dy6Y3Er
Alex-ID
agm017392868
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
385.30
ų
Cell a
6.2078
Å
Cell b
6.2078
Å
Cell c
11.5450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy6Y3Er
Nd
2.00 · 16.7%
Dy
6.00 · 50.0%
Y
3.00 · 25.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-61.0792
eV
Raw total energy
-61.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
15.2554
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

NdDy4Y Nd3(DyY2)2 Dy7Er2 NdY2

Computed at

2025-03-13 02:54:37

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: agm017392868).

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 agm017392868
data_agm017392868
_cell_length_a     6.20780
_cell_length_b     6.20780
_cell_length_c     11.54504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.30237
_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 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Dy1 Dy 0.33174 0.00000 0.25087 1.00000
  Dy2 Dy 0.33174 0.33174 0.74913 1.00000
  Dy3 Dy 0.66826 0.00000 0.74913 1.00000
  Dy4 Dy 0.00000 0.33174 0.25087 1.00000
  Dy5 Dy 0.66826 0.66826 0.25087 1.00000
  Dy6 Dy 0.00000 0.66826 0.74913 1.00000
  Y1 Y 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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