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NdGa2NiH8

Alexandria ALEX

Alex-ID: agm007226397 · Space group: C2/m (#12)

Basic Information

Formula
NdGa2NiH8
Alex-ID
agm007226397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.53
ų
Cell a
6.0768
Å
Cell b
4.3681
Å
Cell c
4.8015
Å
α angle
89.83
°
β angle
104.53
°
γ angle
68.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa2NiH8
Nd
1.00 · 8.3%
Ga
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.1616
eV/atom
Corrected total energy
-44.4715
eV
Raw total energy
-44.4715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1233_spg12

Decomposition

GaH9 NdH3 Nd(NiH3)2 Ga3Ni2

Computed at

2024-01-28 17:24:03.841423

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: agm007226397).

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 agm007226397
data_agm007226397
_cell_length_a     6.07676
_cell_length_b     4.36811
_cell_length_c     4.80147
_cell_angle_alpha  89.82824
_cell_angle_beta   104.53205
_cell_angle_gamma  68.96037
_cell_volume       114.53488
_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 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.42955 0.78617 0.34779 1.00000
  Ga2 Ga 0.57045 0.21383 0.65221 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38691 0.30639 0.86032 1.00000
  H2 H 0.18433 0.64129 0.13659 1.00000
  H3 H 0.81738 0.82291 0.86648 1.00000
  H4 H 0.61309 0.69361 0.13968 1.00000
  H5 H 0.81567 0.35871 0.86341 1.00000
  H6 H 0.18262 0.17709 0.13352 1.00000
  H7 H 0.88002 0.06051 0.26604 1.00000
  H8 H 0.11998 0.93949 0.73396 1.00000
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