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NdVH5

Alexandria ALEX

Alex-ID: agm007356599 · Space group: Immm (#71)

Basic Information

Formula
NdVH5
Alex-ID
agm007356599
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
66.56
ų
Cell a
4.6967
Å
Cell b
4.6967
Å
Cell c
4.6967
Å
α angle
132.82
°
β angle
114.02
°
γ angle
85.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdVH5
Nd
1.00 · 14.3%
V
1.00 · 14.3%
H
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
-0.3002
eV/atom
Corrected total energy
-32.1907
eV
Raw total energy
-32.1907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0843
eV
DOS at Fermi level
0.8938
Total magnetisation
2.9521
μB

Additional Information

Prototype ID

ABC5_615_spg71

Decomposition

NdH3 VH2

Computed at

2024-02-08 03:40:40

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: agm007356599).

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 agm007356599
data_agm007356599
_cell_length_a     4.69673
_cell_length_b     4.69673
_cell_length_c     4.69673
_cell_angle_alpha  132.82466
_cell_angle_beta   114.01830
_cell_angle_gamma  85.02130
_cell_volume       66.56243
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.56700 0.83765 0.72935 1.00000
  H2 H 0.10831 0.83765 0.27065 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.89169 0.16235 0.72935 1.00000
  H5 H 0.43300 0.16235 0.27065 1.00000
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