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Nd3Y5Er3

Alexandria ALEX

Alex-ID: agm005681452 · Space group: P-62m (#189)

Basic Information

Formula
Nd3Y5Er3
Alex-ID
agm005681452
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
461.68
ų
Cell a
5.6655
Å
Cell b
9.7004
Å
Cell c
9.7004
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y5Er3
Nd
3.00 · 27.3%
Y
5.00 · 45.5%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.7847
eV/atom
Formation energy
0.7767
eV/atom
Corrected total energy
-51.7774
eV
Raw total energy
-51.7774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0521
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B3C5_100_spg189

Decomposition

NdY2 NdYEr YEr5

Computed at

2023-06-23 03:44:19.264220

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: agm005681452).

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 agm005681452
data_agm005681452
_cell_length_a     5.66548
_cell_length_b     9.70037
_cell_length_c     9.70037
_cell_angle_alpha  120.00005
_cell_angle_beta   90.00023
_cell_angle_gamma  90.00193
_cell_volume       461.68274
_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 0.00000 0.47123 0.00000 1.00000
  Nd2 Nd 0.00000 1.00000 0.47123 1.00000
  Nd3 Nd 1.00000 0.52877 0.52877 1.00000
  Y1 Y 0.50000 0.66667 0.33333 1.00000
  Y2 Y 0.50000 0.33333 0.66667 1.00000
  Y3 Y 0.49999 0.27164 1.00000 1.00000
  Y4 Y 0.50001 0.72836 0.72836 1.00000
  Y5 Y 0.50000 1.00000 0.27164 1.00000
  Er1 Er 0.50001 0.62757 1.00000 1.00000
  Er2 Er 0.49999 0.37243 0.37243 1.00000
  Er3 Er 0.50000 1.00000 0.62757 1.00000
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