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Nd2Dy4Sc3

Alexandria ALEX

Alex-ID: agm005659889 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Dy4Sc3
Alex-ID
agm005659889
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
536.03
ų
Cell a
6.0492
Å
Cell b
9.6720
Å
Cell c
9.6721
Å
α angle
72.12
°
β angle
85.50
°
γ angle
85.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Sc3
Nd
4.00 · 22.2%
Dy
8.00 · 44.4%
Sc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-91.8913
eV
Raw total energy
-91.8913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
25.2997
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Nd2Dy7 Nd3Dy5 Sc

Computed at

2023-06-28 05:34:41.795637

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: agm005659889).

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 agm005659889
data_agm005659889
_cell_length_a     6.04916
_cell_length_b     9.67199
_cell_length_c     9.67208
_cell_angle_alpha  72.12458
_cell_angle_beta   85.50399
_cell_angle_gamma  85.50492
_cell_volume       536.03351
_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 0.17741 0.76203 0.47224 1.00000
  Nd2 Nd 0.32259 0.52776 0.23797 1.00000
  Nd3 Nd 0.82259 0.23797 0.52776 1.00000
  Nd4 Nd 0.67741 0.47224 0.76203 1.00000
  Dy1 Dy 0.50995 0.08773 0.81211 1.00000
  Dy2 Dy 0.99005 0.18789 0.91227 1.00000
  Dy3 Dy 0.49005 0.91227 0.18789 1.00000
  Dy4 Dy 0.00995 0.81211 0.08773 1.00000
  Dy5 Dy 0.65613 0.85472 0.57882 1.00000
  Dy6 Dy 0.84387 0.42118 0.14528 1.00000
  Dy7 Dy 0.34387 0.14528 0.42118 1.00000
  Dy8 Dy 0.15613 0.57882 0.85472 1.00000
  Sc1 Sc 0.08725 0.93475 0.73322 1.00000
  Sc2 Sc 0.41275 0.26679 0.06525 1.00000
  Sc3 Sc 0.91275 0.06525 0.26678 1.00000
  Sc4 Sc 0.58725 0.73321 0.93475 1.00000
  Sc5 Sc 0.25000 0.39647 0.60353 1.00000
  Sc6 Sc 0.75000 0.60353 0.39647 1.00000
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