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Nd2DyYEr5

Alexandria ALEX

Alex-ID: agm005153605 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Nd2DyYEr5
Alex-ID
agm005153605
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
577.28
ų
Cell a
8.6027
Å
Cell b
8.6027
Å
Cell c
9.8919
Å
α angle
115.77
°
β angle
115.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyYEr5
Nd
4.00 · 22.2%
Dy
2.00 · 11.1%
Y
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2757
eV/atom
Formation energy
0.2697
eV/atom
Corrected total energy
-81.9973
eV
Raw total energy
-81.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.0027
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd(DyEr3)2 Nd2DyEr6 NdYEr

Computed at

2023-01-19 20:09:45.562429

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: agm005153605).

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 agm005153605
data_agm005153605
_cell_length_a     8.60268
_cell_length_b     8.60268
_cell_length_c     9.89189
_cell_angle_alpha  115.77481
_cell_angle_beta   115.77481
_cell_angle_gamma  90.00000
_cell_volume       577.27806
_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 0.11780 0.38220 0.00000 1.00000
  Nd2 Nd 0.61780 0.11780 0.00000 1.00000
  Nd3 Nd 0.38220 0.88220 1.00000 1.00000
  Nd4 Nd 0.88220 0.61780 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.92787 0.42787 0.27988 1.00000
  Er2 Er 0.64799 0.14799 0.72012 1.00000
  Er3 Er 0.07213 0.57213 0.72012 1.00000
  Er4 Er 0.14799 0.07213 0.72012 1.00000
  Er5 Er 0.57213 0.64799 0.72012 1.00000
  Er6 Er 0.85201 0.92787 0.27988 1.00000
  Er7 Er 0.42787 0.35201 0.27988 1.00000
  Er8 Er 0.35201 0.85201 0.27988 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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