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Nd3Dy8Sc3

Alexandria ALEX

Alex-ID: agm005691139 · Space group: Immm (#71)

Basic Information

Formula
Nd3Dy8Sc3
Alex-ID
agm005691139
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
447.72
ų
Cell a
5.4241
Å
Cell b
10.2238
Å
Cell c
10.2238
Å
α angle
55.88
°
β angle
74.62
°
γ angle
74.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy8Sc3
Nd
3.00 · 21.4%
Dy
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3819
eV/atom
Formation energy
0.3795
eV/atom
Corrected total energy
-64.8289
eV
Raw total energy
-64.8289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
17.9908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Nd2Dy7 Nd3Dy5 Sc

Computed at

2023-06-29 11:11:05.635810

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: agm005691139).

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 agm005691139
data_agm005691139
_cell_length_a     5.42414
_cell_length_b     10.22382
_cell_length_c     10.22382
_cell_angle_alpha  55.88199
_cell_angle_beta   74.61701
_cell_angle_gamma  74.61702
_cell_volume       447.72254
_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 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.74101 0.25899 1.00000
  Nd3 Nd 0.00000 0.25899 0.74101 1.00000
  Dy1 Dy 0.62529 0.11358 0.63583 1.00000
  Dy2 Dy 0.37471 0.88642 0.36417 1.00000
  Dy3 Dy 0.62529 0.63583 0.11358 1.00000
  Dy4 Dy 0.37471 0.36417 0.88642 1.00000
  Dy5 Dy 0.79976 0.85648 0.54400 1.00000
  Dy6 Dy 0.20024 0.14352 0.45600 1.00000
  Dy7 Dy 0.79976 0.54400 0.85648 1.00000
  Dy8 Dy 0.20024 0.45600 0.14352 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.82780 0.17220 0.17220 1.00000
  Sc3 Sc 0.17220 0.82780 0.82780 1.00000
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