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Nd2Dy5Sc12

Alexandria ALEX

Alex-ID: agm003371111 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy5Sc12
Alex-ID
agm003371111
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
528.59
ų
Cell a
8.6512
Å
Cell b
11.6755
Å
Cell c
8.1484
Å
α angle
132.15
°
β angle
90.00
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy5Sc12
Nd
2.00 · 10.5%
Dy
5.00 · 26.3%
Sc
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
0.1424
eV/atom
Corrected total energy
-105.8361
eV
Raw total energy
-105.8361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4214
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Nd2Dy7 Nd3Dy5 Sc

Computed at

2022-02-07 15:05:01.959138

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: agm003371111).

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 agm003371111
data_agm003371111
_cell_length_a     8.65124
_cell_length_b     11.67548
_cell_length_c     8.14841
_cell_angle_alpha  132.14624
_cell_angle_beta   90.00000
_cell_angle_gamma  111.74568
_cell_volume       528.59059
_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 0.69310 0.00000 0.00000 1.00000
  Nd2 Nd 0.30690 1.00000 1.00000 1.00000
  Dy1 Dy 0.29743 0.59486 0.59836 1.00000
  Dy2 Dy 0.23642 0.47284 0.89303 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.76358 0.52716 0.10697 1.00000
  Dy5 Dy 0.70257 0.40514 0.40164 1.00000
  Sc1 Sc 0.09103 0.18207 0.30116 1.00000
  Sc2 Sc 0.02405 0.69166 0.94324 1.00000
  Sc3 Sc 0.66762 0.69166 0.94324 1.00000
  Sc4 Sc 0.18358 0.74578 0.39664 1.00000
  Sc5 Sc 0.56221 0.74578 0.39664 1.00000
  Sc6 Sc 0.55207 0.10414 0.77091 1.00000
  Sc7 Sc 0.44793 0.89586 0.22909 1.00000
  Sc8 Sc 0.81642 0.25422 0.60336 1.00000
  Sc9 Sc 0.43779 0.25422 0.60336 1.00000
  Sc10 Sc 0.97595 0.30834 0.05676 1.00000
  Sc11 Sc 0.33238 0.30834 0.05676 1.00000
  Sc12 Sc 0.90897 0.81793 0.69884 1.00000
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