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Nd8Sc6V

Alexandria ALEX

Alex-ID: agm072853364 · Space group: P-1 (#2)

Basic Information

Formula
Nd8Sc6V
Alex-ID
agm072853364
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
443.89
ų
Cell a
6.5398
Å
Cell b
8.6279
Å
Cell c
8.5920
Å
α angle
83.57
°
β angle
98.41
°
γ angle
111.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sc6V
Nd
8.00 · 53.3%
Sc
6.00 · 40.0%
V
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
0.1103
eV/atom
Corrected total energy
-83.6326
eV
Raw total energy
-83.6326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
21.0014
Total magnetisation
2.8158
μB

Additional Information

Prototype ID

AB6C8_582_spg2

Decomposition

Nd Sc V

Computed at

2024-10-07 08:46:47.125137

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: agm072853364).

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 agm072853364
data_agm072853364
_cell_length_a     6.53984
_cell_length_b     8.62791
_cell_length_c     8.59202
_cell_angle_alpha  83.56700
_cell_angle_beta   98.40810
_cell_angle_gamma  111.97343
_cell_volume       443.88712
_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 0.38184 0.15978 0.26045 1.00000
  Nd2 Nd 0.61816 0.84022 0.73955 1.00000
  Nd3 Nd 0.80802 0.00275 0.32280 1.00000
  Nd4 Nd 0.01073 0.79362 0.04946 1.00000
  Nd5 Nd 0.56739 0.39061 0.86379 1.00000
  Nd6 Nd 0.19198 0.99725 0.67720 1.00000
  Nd7 Nd 0.98927 0.20638 0.95054 1.00000
  Nd8 Nd 0.43261 0.60939 0.13621 1.00000
  Sc1 Sc 0.75267 0.62120 0.49752 1.00000
  Sc2 Sc 0.73781 0.25068 0.58149 1.00000
  Sc3 Sc 0.89028 0.42586 0.24017 1.00000
  Sc4 Sc 0.24733 0.37880 0.50248 1.00000
  Sc5 Sc 0.26219 0.74932 0.41851 1.00000
  Sc6 Sc 0.10972 0.57414 0.75983 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
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