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Nd4Dy3Sc

Alexandria ALEX

Alex-ID: agm003552011 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Nd4Dy3Sc
Alex-ID
agm003552011
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
522.95
ų
Cell a
6.2619
Å
Cell b
7.2766
Å
Cell c
11.4770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy3Sc
Nd
8.00 · 50.0%
Dy
6.00 · 37.5%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-77.7608
eV
Raw total energy
-77.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
28.8990
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Nd3Dy5 Nd Sc

Computed at

2022-03-23 01:31:46.079154

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: agm003552011).

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 agm003552011
data_agm003552011
_cell_length_a     6.26188
_cell_length_b     7.27661
_cell_length_c     11.47698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       522.95164
_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 0.15639 0.86782 0.00000 1.00000
  Nd2 Nd 0.63366 0.12906 0.00000 1.00000
  Nd3 Nd 0.98647 0.13079 0.24108 1.00000
  Nd4 Nd 0.48647 0.86921 0.25892 1.00000
  Nd5 Nd 0.13366 0.87094 0.50000 1.00000
  Nd6 Nd 0.65639 0.13218 0.50000 1.00000
  Nd7 Nd 0.48647 0.86921 0.74108 1.00000
  Nd8 Nd 0.98647 0.13079 0.75892 1.00000
  Dy1 Dy 0.65025 0.62191 0.00000 1.00000
  Dy2 Dy 0.97843 0.61837 0.24981 1.00000
  Dy3 Dy 0.47843 0.38163 0.25019 1.00000
  Dy4 Dy 0.15025 0.37809 0.50000 1.00000
  Dy5 Dy 0.47843 0.38163 0.74981 1.00000
  Dy6 Dy 0.97843 0.61837 0.75019 1.00000
  Sc1 Sc 0.14518 0.38498 0.00000 1.00000
  Sc2 Sc 0.64518 0.61502 0.50000 1.00000
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