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Nd2Ga(Ni4H)3

Alexandria ALEX

Alex-ID: agm004500906 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Ga(Ni4H)3
Alex-ID
agm004500906
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.19
ų
Cell a
6.9946
Å
Cell b
6.9946
Å
Cell c
6.9946
Å
α angle
55.76
°
β angle
55.76
°
γ angle
55.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ga(Ni4H)3
Nd
2.00 · 11.1%
Ga
1.00 · 5.6%
Ni
12.00 · 66.7%
H
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2303
eV/atom
Formation energy
-0.0928
eV/atom
Corrected total energy
-93.3698
eV
Raw total energy
-93.3698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0741
eV
DOS at Fermi level
12.9517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_116_spg166

Decomposition

Nd(NiH3)2 GaNi3H NdNi5

Computed at

2022-06-20 03:45:11.897245

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: agm004500906).

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 agm004500906
data_agm004500906
_cell_length_a     6.99459
_cell_length_b     6.99459
_cell_length_c     6.99459
_cell_angle_alpha  55.76131
_cell_angle_beta   55.76131
_cell_angle_gamma  55.76131
_cell_volume       218.18887
_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 0.60043 0.60043 0.60043 1.00000
  Nd2 Nd 0.39957 0.39957 0.39957 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.27949 0.27949 0.90510 1.00000
  Ni2 Ni 0.86618 0.86618 0.45127 1.00000
  Ni3 Ni 0.45127 0.86618 0.86618 1.00000
  Ni4 Ni 0.90510 0.27949 0.27949 1.00000
  Ni5 Ni 0.86618 0.45127 0.86618 1.00000
  Ni6 Ni 0.27949 0.90510 0.27949 1.00000
  Ni7 Ni 0.72051 0.72051 0.09490 1.00000
  Ni8 Ni 0.13382 0.13382 0.54873 1.00000
  Ni9 Ni 0.54873 0.13382 0.13382 1.00000
  Ni10 Ni 0.09490 0.72051 0.72051 1.00000
  Ni11 Ni 0.13382 0.54873 0.13382 1.00000
  Ni12 Ni 0.72051 0.09490 0.72051 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
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