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Nd8Al6V

Alexandria ALEX

Alex-ID: agm013290293 · Space group: R-3 (#148)

Basic Information

Formula
Nd8Al6V
Alex-ID
agm013290293
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
411.04
ų
Cell a
8.0916
Å
Cell b
8.0916
Å
Cell c
8.0916
Å
α angle
64.43
°
β angle
64.43
°
γ angle
64.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Al6V
Nd
8.00 · 53.3%
Al
6.00 · 40.0%
V
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-70.8706
eV
Raw total energy
-70.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8068
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Nd NdAl V

Computed at

2024-05-28 07:10:24.788608

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: agm013290293).

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 agm013290293
data_agm013290293
_cell_length_a     8.09164
_cell_length_b     8.09164
_cell_length_c     8.09164
_cell_angle_alpha  64.42951
_cell_angle_beta   64.42951
_cell_angle_gamma  64.42951
_cell_volume       411.03826
_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 0.49507 0.24859 0.90537 1.00000
  Nd2 Nd 0.75141 0.09463 0.50493 1.00000
  Nd3 Nd 0.09463 0.50493 0.75141 1.00000
  Nd4 Nd 0.65521 0.65521 0.65521 1.00000
  Nd5 Nd 0.34479 0.34479 0.34479 1.00000
  Nd6 Nd 0.90537 0.49507 0.24859 1.00000
  Nd7 Nd 0.24859 0.90537 0.49507 1.00000
  Nd8 Nd 0.50493 0.75141 0.09463 1.00000
  Al1 Al 0.32771 0.04910 0.76280 1.00000
  Al2 Al 0.95090 0.23720 0.67229 1.00000
  Al3 Al 0.23720 0.67229 0.95090 1.00000
  Al4 Al 0.76280 0.32771 0.04910 1.00000
  Al5 Al 0.04910 0.76280 0.32771 1.00000
  Al6 Al 0.67229 0.95090 0.23720 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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