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Nd(Dy2Er)2

Alexandria ALEX

Alex-ID: agm014837726 · Space group: R3m (#160)

Basic Information

Formula
Nd(Dy2Er)2
Alex-ID
agm014837726
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
225.00
ų
Cell a
19.7694
Å
Cell b
19.7694
Å
Cell c
19.7694
Å
α angle
10.55
°
β angle
10.55
°
γ angle
10.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Dy2Er)2
Nd
1.00 · 14.3%
Dy
4.00 · 57.1%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-32.0986
eV
Raw total energy
-32.0986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.6946
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Nd2Dy5Er2 Dy5Er4 Dy7Er2

Computed at

2025-04-18 19:47:53

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: agm014837726).

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 agm014837726
data_agm014837726
_cell_length_a     19.76938
_cell_length_b     19.76938
_cell_length_c     19.76938
_cell_angle_alpha  10.55117
_cell_angle_beta   10.55117
_cell_angle_gamma  10.55117
_cell_volume       224.99712
_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 0.95161 0.95161 0.95161 1.00000
  Dy1 Dy 0.85517 0.85517 0.85517 1.00000
  Dy2 Dy 0.33357 0.33357 0.33357 1.00000
  Dy3 Dy 0.76189 0.76189 0.76189 1.00000
  Dy4 Dy 0.23573 0.23573 0.23573 1.00000
  Er1 Er 0.14170 0.14170 0.14170 1.00000
  Er2 Er 0.04756 0.04756 0.04756 1.00000
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