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Nd4YEr4

Alexandria ALEX

Alex-ID: agm003595477 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4YEr4
Alex-ID
agm003595477
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
294.86
ų
Cell a
5.0660
Å
Cell b
8.0387
Å
Cell c
8.0387
Å
α angle
84.30
°
β angle
71.63
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4YEr4
Nd
4.00 · 44.4%
Y
1.00 · 11.1%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-43.6047
eV
Raw total energy
-43.6047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1904
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

NdYEr Nd NdEr2

Computed at

2022-04-06 02:22:32.100883

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: agm003595477).

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 agm003595477
data_agm003595477
_cell_length_a     5.06598
_cell_length_b     8.03871
_cell_length_c     8.03871
_cell_angle_alpha  84.30186
_cell_angle_beta   71.63320
_cell_angle_gamma  71.63320
_cell_volume       294.86413
_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 0.66753 0.66502 0.99991 1.00000
  Nd2 Nd 0.33247 0.33498 0.00009 1.00000
  Nd3 Nd 0.66744 0.00009 0.66502 1.00000
  Nd4 Nd 0.33256 0.99991 0.33498 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66425 0.33574 0.33577 1.00000
  Er2 Er 0.33575 0.66426 0.66423 1.00000
  Er3 Er 0.00001 0.66423 0.33574 1.00000
  Er4 Er 0.99999 0.33577 0.66426 1.00000
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