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Nd4Dy7Sc

Alexandria ALEX

Alex-ID: agm003667985 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Dy7Sc
Alex-ID
agm003667985
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.13
ų
Cell a
5.3443
Å
Cell b
13.2894
Å
Cell c
6.3157
Å
α angle
94.63
°
β angle
64.97
°
γ angle
78.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy7Sc
Nd
4.00 · 33.3%
Dy
7.00 · 58.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1959
eV/atom
Formation energy
0.1926
eV/atom
Corrected total energy
-55.3360
eV
Raw total energy
-55.3360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.1537
Total magnetisation
0.3422
μB

Additional Information

Prototype ID

AB4C7_103_spg12

Decomposition

Nd2Dy7 Nd3Dy5 Sc

Computed at

2022-04-20 14:41:56.778341

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: agm003667985).

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 agm003667985
data_agm003667985
_cell_length_a     5.34430
_cell_length_b     13.28945
_cell_length_c     6.31573
_cell_angle_alpha  94.62688
_cell_angle_beta   64.96987
_cell_angle_gamma  78.40028
_cell_volume       391.13038
_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 0.74625 0.21681 0.29070 1.00000
  Nd2 Nd 0.25375 0.78319 0.70930 1.00000
  Nd3 Nd 0.58402 0.73718 0.09477 1.00000
  Nd4 Nd 0.41598 0.26282 0.90523 1.00000
  Dy1 Dy 0.83392 0.89916 0.43301 1.00000
  Dy2 Dy 0.16608 0.10084 0.56699 1.00000
  Dy3 Dy 0.95966 0.62876 0.45192 1.00000
  Dy4 Dy 0.04034 0.37124 0.54808 1.00000
  Dy5 Dy 0.32774 0.53443 0.81009 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.67226 0.46557 0.18991 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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