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Nd2Dy4Y

Alexandria ALEX

Alex-ID: agm013036285 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2Dy4Y
Alex-ID
agm013036285
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.85
ų
Cell a
20.1265
Å
Cell b
20.1265
Å
Cell c
20.1265
Å
α angle
10.38
°
β angle
10.38
°
γ angle
10.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Y
Nd
2.00 · 28.6%
Dy
4.00 · 57.1%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-34.2663
eV
Raw total energy
-34.2663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Nd2Dy7 Nd3(DyY2)2 Nd3Dy5

Computed at

2025-01-17 10:58:50

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: agm013036285).

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 agm013036285
data_agm013036285
_cell_length_a     20.12653
_cell_length_b     20.12653
_cell_length_c     20.12653
_cell_angle_alpha  10.38038
_cell_angle_beta   10.38038
_cell_angle_gamma  10.38038
_cell_volume       229.85172
_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 0.40492 0.40492 0.40492 1.00000
  Nd2 Nd 0.59508 0.59508 0.59508 1.00000
  Dy1 Dy 0.31017 0.31017 0.31017 1.00000
  Dy2 Dy 0.11924 0.11924 0.11924 1.00000
  Dy3 Dy 0.68983 0.68983 0.68983 1.00000
  Dy4 Dy 0.88076 0.88076 0.88076 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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