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NdDy4(YEr)2

Alexandria ALEX

Alex-ID: agm035708155 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdDy4(YEr)2
Alex-ID
agm035708155
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.04
ų
Cell a
9.4980
Å
Cell b
9.4980
Å
Cell c
9.5321
Å
α angle
64.71
°
β angle
115.29
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4(YEr)2
Nd
1.00 · 11.1%
Dy
4.00 · 44.4%
Y
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-45.2528
eV
Raw total energy
-45.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_583_spg12

Decomposition

Dy5Er4 Dy7Er2 NdY2

Computed at

2025-02-06 18:52:15

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: agm035708155).

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 agm035708155
data_agm035708155
_cell_length_a     9.49800
_cell_length_b     9.49800
_cell_length_c     9.53206
_cell_angle_alpha  64.71288
_cell_angle_beta   115.28712
_cell_angle_gamma  158.24066
_cell_volume       287.03873
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.81418 0.18582 0.66406 1.00000
  Dy2 Dy 0.18582 0.81418 0.33594 1.00000
  Dy3 Dy 0.51902 0.48098 0.33644 1.00000
  Dy4 Dy 0.48098 0.51902 0.66356 1.00000
  Y1 Y 0.33255 0.66745 0.99969 1.00000
  Y2 Y 0.66745 0.33255 0.00031 1.00000
  Er1 Er 0.85207 0.14793 0.33459 1.00000
  Er2 Er 0.14793 0.85207 0.66541 1.00000
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