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Nd3Dy2Sc

Alexandria ALEX

Alex-ID: agm005585271 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Dy2Sc
Alex-ID
agm005585271
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.24
ų
Cell a
7.1063
Å
Cell b
6.1892
Å
Cell c
13.7921
Å
α angle
112.10
°
β angle
120.93
°
γ angle
106.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy2Sc
Nd
6.00 · 50.0%
Dy
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-59.2265
eV
Raw total energy
-59.2265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
17.0705
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2047_spg2

Decomposition

Nd3Dy5 Nd Sc

Computed at

2023-08-24 20:14:55.483873

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: agm005585271).

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 agm005585271
data_agm005585271
_cell_length_a     7.10633
_cell_length_b     6.18921
_cell_length_c     13.79215
_cell_angle_alpha  112.10092
_cell_angle_beta   120.92635
_cell_angle_gamma  106.66193
_cell_volume       384.24142
_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 0.37248 0.99329 0.74732 1.00000
  Nd2 Nd 0.62752 0.00671 0.25268 1.00000
  Nd3 Nd 0.95993 0.66996 0.91731 1.00000
  Nd4 Nd 0.29406 0.33770 0.58174 1.00000
  Nd5 Nd 0.70594 0.66230 0.41826 1.00000
  Nd6 Nd 0.04007 0.33004 0.08269 1.00000
  Dy1 Dy 0.21158 0.66890 0.41556 1.00000
  Dy2 Dy 0.45760 0.66146 0.91792 1.00000
  Dy3 Dy 0.54240 0.33854 0.08208 1.00000
  Dy4 Dy 0.78842 0.33110 0.58444 1.00000
  Sc1 Sc 0.12185 0.99511 0.24906 1.00000
  Sc2 Sc 0.87815 0.00489 0.75094 1.00000
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