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NdDy5YEr2

Alexandria ALEX

Alex-ID: agm005146449 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NdDy5YEr2
Alex-ID
agm005146449
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
586.11
ų
Cell a
5.6000
Å
Cell b
10.2745
Å
Cell c
10.5873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy5YEr2
Nd
2.00 · 11.1%
Dy
10.00 · 55.6%
Y
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
0.1608
eV/atom
Corrected total energy
-83.8653
eV
Raw total energy
-83.8653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
29.4613
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Nd2Dy5Er2 Nd3(DyY2)2 Dy5Er4 Dy7Er2

Computed at

2023-01-19 20:50:44.129346

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: agm005146449).

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 agm005146449
data_agm005146449
_cell_length_a     5.60004
_cell_length_b     10.27445
_cell_length_c     10.58732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.81443
_cell_volume       586.10928
_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 0.58394 0.16788 0.95227 1.00000
  Nd2 Nd 0.41606 0.83212 0.45227 1.00000
  Dy1 Dy 0.38858 0.77715 0.02263 1.00000
  Dy2 Dy 0.71788 0.43576 0.81097 1.00000
  Dy3 Dy 0.47857 0.95713 0.73733 1.00000
  Dy4 Dy 0.29861 0.59723 0.70990 1.00000
  Dy5 Dy 0.98190 0.96380 0.52435 1.00000
  Dy6 Dy 0.61142 0.22285 0.52263 1.00000
  Dy7 Dy 0.28212 0.56424 0.31097 1.00000
  Dy8 Dy 0.52143 0.04287 0.23733 1.00000
  Dy9 Dy 0.70139 0.40277 0.20990 1.00000
  Dy10 Dy 0.01810 0.03620 0.02435 1.00000
  Y1 Y 0.79949 0.59899 0.51206 1.00000
  Y2 Y 0.20051 0.40101 0.01206 1.00000
  Er1 Er 0.88593 0.77186 0.81934 1.00000
  Er2 Er 0.11082 0.22165 0.73512 1.00000
  Er3 Er 0.11407 0.22814 0.31934 1.00000
  Er4 Er 0.88918 0.77835 0.23512 1.00000
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