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Nd3Dy6Sc

Alexandria ALEX

Alex-ID: agm005996058 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Dy6Sc
Alex-ID
agm005996058
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.74
ų
Cell a
8.3905
Å
Cell b
8.9412
Å
Cell c
6.2141
Å
α angle
98.00
°
β angle
132.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy6Sc
Nd
3.00 · 30.0%
Dy
6.00 · 60.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2884
eV/atom
Formation energy
0.2853
eV/atom
Corrected total energy
-45.4183
eV
Raw total energy
-45.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
14.0340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_636_spg12

Decomposition

Nd2Dy7 Nd3Dy5 Sc

Computed at

2023-09-21 14:21:01

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: agm005996058).

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 agm005996058
data_agm005996058
_cell_length_a     8.39051
_cell_length_b     8.94120
_cell_length_c     6.21408
_cell_angle_alpha  97.99676
_cell_angle_beta   132.46353
_cell_angle_gamma  90.00000
_cell_volume       337.74004
_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 0.78199 0.25274 0.56398 1.00000
  Nd2 Nd 0.21801 0.74726 0.43602 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.30437 0.35978 0.23882 1.00000
  Dy2 Dy 0.06556 0.64022 0.76118 1.00000
  Dy3 Dy 0.69563 0.64022 0.76118 1.00000
  Dy4 Dy 0.93444 0.35978 0.23882 1.00000
  Dy5 Dy 0.38468 0.13967 0.76937 1.00000
  Dy6 Dy 0.61532 0.86033 0.23063 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
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