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NdDy2(ErSc)2

Alexandria ALEX

Alex-ID: agm017901010 · Space group: C2/m (#12)

Basic Information

Formula
NdDy2(ErSc)2
Alex-ID
agm017901010
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.20
ų
Cell a
8.2732
Å
Cell b
8.2732
Å
Cell c
8.4791
Å
α angle
61.91
°
β angle
118.09
°
γ angle
155.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2(ErSc)2
Nd
1.00 · 14.3%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-35.5389
eV
Raw total energy
-35.5389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2472
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Nd2Dy5Er2 Nd(DyEr3)2 Nd3Dy5 Sc

Computed at

2025-06-27 08:22:27

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: agm017901010).

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 agm017901010
data_agm017901010
_cell_length_a     8.27322
_cell_length_b     8.27322
_cell_length_c     8.47910
_cell_angle_alpha  61.90551
_cell_angle_beta   118.09449
_cell_angle_gamma  155.83657
_cell_volume       208.20117
_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 0.50000 1.00000
  Dy1 Dy 0.70499 0.29501 0.79617 1.00000
  Dy2 Dy 0.29501 0.70499 0.20383 1.00000
  Er1 Er 0.63690 0.36310 0.32269 1.00000
  Er2 Er 0.36310 0.63690 0.67731 1.00000
  Sc1 Sc 0.07034 0.92966 0.93488 1.00000
  Sc2 Sc 0.92966 0.07034 0.06512 1.00000
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