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Nd12Dy7Sc

Alexandria ALEX

Alex-ID: agm005778568 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd12Dy7Sc
Alex-ID
agm005778568
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
689.79
ų
Cell a
6.2151
Å
Cell b
11.5086
Å
Cell c
11.5086
Å
α angle
116.83
°
β angle
100.37
°
γ angle
100.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Dy7Sc
Nd
12.00 · 60.0%
Dy
7.00 · 35.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
0.2029
eV/atom
Corrected total energy
-91.7677
eV
Raw total energy
-91.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
28.2428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

Nd3Dy5 Nd Sc

Computed at

2023-07-16 09:00:07.104914

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: agm005778568).

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 agm005778568
data_agm005778568
_cell_length_a     6.21510
_cell_length_b     11.50861
_cell_length_c     11.50861
_cell_angle_alpha  116.83309
_cell_angle_beta   100.37053
_cell_angle_gamma  100.37053
_cell_volume       689.79183
_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 0.08787 0.58723 0.17497 1.00000
  Nd2 Nd 0.08710 0.17497 0.58774 1.00000
  Nd3 Nd 0.57984 0.64786 0.00069 1.00000
  Nd4 Nd 0.42085 0.00069 0.35283 1.00000
  Nd5 Nd 0.49936 0.41226 0.58723 1.00000
  Nd6 Nd 0.06802 0.64717 0.64786 1.00000
  Nd7 Nd 0.93198 0.35283 0.35214 1.00000
  Nd8 Nd 0.50064 0.58774 0.41277 1.00000
  Nd9 Nd 0.57915 0.99931 0.64717 1.00000
  Nd10 Nd 0.42016 0.35214 0.99931 1.00000
  Nd11 Nd 0.91290 0.82503 0.41226 1.00000
  Nd12 Nd 0.91213 0.41277 0.82503 1.00000
  Dy1 Dy 0.11947 0.75920 0.00060 1.00000
  Dy2 Dy 0.88114 0.00060 0.24140 1.00000
  Dy3 Dy 0.63973 0.75860 0.75920 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.36027 0.24140 0.24080 1.00000
  Dy6 Dy 0.11886 0.99940 0.75860 1.00000
  Dy7 Dy 0.88053 0.24080 0.99940 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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