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Nd2Dy7Sc

Alexandria ALEX

Alex-ID: agm003508786 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2Dy7Sc
Alex-ID
agm003508786
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
321.90
ų
Cell a
3.4571
Å
Cell b
14.6924
Å
Cell c
14.6924
Å
α angle
154.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy7Sc
Nd
2.00 · 20.0%
Dy
7.00 · 70.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1741
eV/atom
Corrected total energy
-46.3619
eV
Raw total energy
-46.3619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
15.6085
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C7_237_spg65

Decomposition

Nd2Dy7 Sc

Computed at

2022-03-13 07:59:32.579572

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: agm003508786).

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 agm003508786
data_agm003508786
_cell_length_a     3.45713
_cell_length_b     14.69241
_cell_length_c     14.69244
_cell_angle_alpha  154.44752
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.89901
_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 0.70659 0.29341 1.00000
  Nd2 Nd 0.50000 0.29341 0.70659 1.00000
  Dy1 Dy 0.00000 0.81579 0.18420 1.00000
  Dy2 Dy 0.00000 0.18421 0.81580 1.00000
  Dy3 Dy 0.50000 0.14742 0.33857 1.00000
  Dy4 Dy 0.50000 0.85258 0.66143 1.00000
  Dy5 Dy 0.50000 0.33857 0.14743 1.00000
  Dy6 Dy 0.50000 0.66143 0.85257 1.00000
  Dy7 Dy 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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