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NdSc5

Alexandria ALEX

Alex-ID: agm005546424 · Space group: Cm (#8)

Basic Information

Formula
NdSc5
Alex-ID
agm005546424
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
157.09
ų
Cell a
3.3921
Å
Cell b
6.2746
Å
Cell c
8.9288
Å
α angle
59.35
°
β angle
79.05
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSc5
Nd
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-36.2450
eV
Raw total energy
-36.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
10.7146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Sc Nd

Computed at

2023-05-29 06:41:17.223796

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: agm005546424).

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 agm005546424
data_agm005546424
_cell_length_a     3.39211
_cell_length_b     6.27462
_cell_length_c     8.92881
_cell_angle_alpha  59.34553
_cell_angle_beta   79.04994
_cell_angle_gamma  74.31765
_cell_volume       157.08767
_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 0.28053 0.50072 0.93822 1.00000
  Sc1 Sc 0.00246 0.98523 0.00986 1.00000
  Sc2 Sc 0.33336 0.99499 0.33829 1.00000
  Sc3 Sc 0.66123 0.01917 0.65837 1.00000
  Sc4 Sc 0.60821 0.49717 0.28641 1.00000
  Sc5 Sc 0.94754 0.50273 0.60218 1.00000
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