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Nd(DyEr2)2

Alexandria ALEX

Alex-ID: agm018735459 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(DyEr2)2
Alex-ID
agm018735459
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.68
ų
Cell a
17.7175
Å
Cell b
17.7175
Å
Cell c
17.7175
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(DyEr2)2
Nd
1.00 · 14.3%
Dy
2.00 · 28.6%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-32.0645
eV
Raw total energy
-32.0645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1479_spg65

Decomposition

Nd2Dy5Er2 Nd(DyEr3)2 Nd3Dy5

Computed at

2025-05-07 19:26:13

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: agm018735459).

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 agm018735459
data_agm018735459
_cell_length_a     17.71749
_cell_length_b     17.71749
_cell_length_c     17.71749
_cell_angle_alpha  168.53620
_cell_angle_beta   168.53620
_cell_angle_gamma  16.23954
_cell_volume       219.68179
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.21431 0.21431 0.00000 1.00000
  Dy2 Dy 0.78569 0.78569 0.00000 1.00000
  Er1 Er 0.07330 0.07330 0.00000 1.00000
  Er2 Er 0.92670 0.92670 0.00000 1.00000
  Er3 Er 0.35643 0.35643 0.00000 1.00000
  Er4 Er 0.64357 0.64357 0.00000 1.00000
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