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Nd(ScCd3)2

Alexandria ALEX

Alex-ID: agm005604136 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd(ScCd3)2
Alex-ID
agm005604136
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
210.19
ų
Cell a
3.2969
Å
Cell b
8.5800
Å
Cell c
8.5800
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ScCd3)2
Nd
1.00 · 11.1%
Sc
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.2457
eV/atom
Corrected total energy
-25.1885
eV
Raw total energy
-25.1885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9953
Total magnetisation
0.1225
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

NdCd3 Nd11Cd45 ScCd

Computed at

2023-07-09 07:59:32.227959

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: agm005604136).

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 agm005604136
data_agm005604136
_cell_length_a     3.29689
_cell_length_b     8.58001
_cell_length_c     8.58001
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.18915
_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 0.00000 0.00000 1.00000 1.00000
  Sc1 Sc 0.00000 0.33333 0.66667 1.00000
  Sc2 Sc 1.00000 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.33883 0.33883 1.00000
  Cd2 Cd 0.50000 0.66117 0.66117 1.00000
  Cd3 Cd 0.50000 1.00000 0.66117 1.00000
  Cd4 Cd 0.50000 0.66117 1.00000 1.00000
  Cd5 Cd 0.50000 0.33883 0.00000 1.00000
  Cd6 Cd 0.50000 0.00000 0.33883 1.00000
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