Navigation

HEAS Data Platform · Materials Science Database

Nd2V2Ni22H

Alexandria ALEX

Alex-ID: agm006409405 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Nd2V2Ni22H
Alex-ID
agm006409405
Elements
4
Sites
27
Space group
Cm (#8)
Crystal system
monoclinic
Volume
325.91
ų
Cell a
6.3338
Å
Cell b
6.3338
Å
Cell c
11.7638
Å
α angle
89.40
°
β angle
89.40
°
γ angle
43.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2V2Ni22H
Nd
2.00 · 7.4%
V
2.00 · 7.4%
Ni
22.00 · 81.5%
H
1.00 · 3.7%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.1548
eV/atom
Corrected total energy
-162.4468
eV
Raw total energy
-162.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
40.8409
Total magnetisation
1.9821
μB

Additional Information

Prototype ID

AB2C2D22_0_spg8

Decomposition

VNi8 Nd(NiH3)2 VNi3 NdNi5

Computed at

2024-07-10 05:23:45.539203

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: agm006409405).

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 agm006409405
data_agm006409405
_cell_length_a     6.33377
_cell_length_b     6.33377
_cell_length_c     11.76376
_cell_angle_alpha  89.40473
_cell_angle_beta   89.40473
_cell_angle_gamma  43.68074
_cell_volume       325.90762
_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 0.99666 0.99666 0.99657 1.00000
  Nd2 Nd 0.49630 0.49630 0.49631 1.00000
  V1 V 0.68640 0.68640 0.68629 1.00000
  V2 V 0.18662 0.18662 0.18663 1.00000
  Ni1 Ni 0.61177 0.61177 0.88932 1.00000
  Ni2 Ni 0.11284 0.11284 0.38843 1.00000
  Ni3 Ni 0.88760 0.88760 0.61267 1.00000
  Ni4 Ni 0.39020 0.39020 0.11224 1.00000
  Ni5 Ni 0.11870 0.11870 0.61763 1.00000
  Ni6 Ni 0.61754 0.61754 0.11858 1.00000
  Ni7 Ni 0.38498 0.38498 0.88475 1.00000
  Ni8 Ni 0.88453 0.88453 0.38480 1.00000
  Ni9 Ni 0.25410 0.74962 0.74623 1.00000
  Ni10 Ni 0.75450 0.24892 0.24907 1.00000
  Ni11 Ni 0.74962 0.25410 0.74623 1.00000
  Ni12 Ni 0.24892 0.75450 0.24907 1.00000
  Ni13 Ni 0.99539 0.50043 0.50108 1.00000
  Ni14 Ni 0.49468 0.99978 0.00218 1.00000
  Ni15 Ni 0.50043 0.99539 0.50108 1.00000
  Ni16 Ni 0.99978 0.49468 0.00218 1.00000
  Ni17 Ni 0.32379 0.32379 0.67797 1.00000
  Ni18 Ni 0.82332 0.82332 0.17787 1.00000
  Ni19 Ni 0.17831 0.17831 0.82346 1.00000
  Ni20 Ni 0.67784 0.67784 0.32337 1.00000
  Ni21 Ni 0.81834 0.81834 0.81991 1.00000
  Ni22 Ni 0.31996 0.31996 0.31881 1.00000
  H1 H 0.48686 0.48686 0.98727 1.00000
Get direct link