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NdAl(NiH3)4

Alexandria ALEX

Alex-ID: agm073033463 · Space group: P-6m2 (#187)

Basic Information

Formula
NdAl(NiH3)4
Alex-ID
agm073033463
Elements
4
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
137.71
ų
Cell a
6.2534
Å
Cell b
6.2534
Å
Cell c
4.0663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl(NiH3)4
Nd
1.00 · 5.6%
Al
1.00 · 5.6%
Ni
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3793
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-69.7203
eV
Raw total energy
-69.7203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2633
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4D12_135_spg187

Decomposition

AlNi3H Nd(NiH3)2 AlNi H2

Computed at

2024-10-29 12:06:50

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: agm073033463).

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 agm073033463
data_agm073033463
_cell_length_a     6.25342
_cell_length_b     6.25342
_cell_length_c     4.06626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.70836
_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 0.66667 0.33333 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.13113 0.26226 0.50000 1.00000
  Ni2 Ni 0.13113 0.86887 0.50000 1.00000
  Ni3 Ni 0.73774 0.86887 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.00000 1.00000
  H1 H 0.05655 0.39785 0.24950 1.00000
  H2 H 0.34129 0.94345 0.75050 1.00000
  H3 H 0.60215 0.65871 0.24950 1.00000
  H4 H 0.05655 0.39785 0.75050 1.00000
  H5 H 0.34129 0.94345 0.24950 1.00000
  H6 H 0.60215 0.65871 0.75050 1.00000
  H7 H 0.60215 0.94345 0.75050 1.00000
  H8 H 0.05655 0.65871 0.24950 1.00000
  H9 H 0.34129 0.39785 0.75050 1.00000
  H10 H 0.60215 0.94345 0.24950 1.00000
  H11 H 0.05655 0.65871 0.75050 1.00000
  H12 H 0.34129 0.39785 0.24950 1.00000
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