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NdIn(Ni2H3)2

Alexandria ALEX

Alex-ID: agm004917536 · Space group: P6/mmm (#191)

Basic Information

Formula
NdIn(Ni2H3)2
Alex-ID
agm004917536
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
113.58
ų
Cell a
4.3929
Å
Cell b
4.3929
Å
Cell c
6.7961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdIn(Ni2H3)2
Nd
1.00 · 8.3%
In
1.00 · 8.3%
Ni
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-54.4214
eV
Raw total energy
-54.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.6453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_58_spg191

Decomposition

NdNiH4 InNi3H Nd(NiH3)2 InNi

Computed at

2022-07-01 07:52:50.519424

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: agm004917536).

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 agm004917536
data_agm004917536
_cell_length_a     4.39294
_cell_length_b     4.39294
_cell_length_c     6.79611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.57970
_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 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.18516 1.00000
  Ni2 Ni 0.33333 0.66667 0.18516 1.00000
  Ni3 Ni 0.33333 0.66667 0.81484 1.00000
  Ni4 Ni 0.66667 0.33333 0.81484 1.00000
  H1 H 0.50000 0.50000 0.33300 1.00000
  H2 H 0.50000 0.50000 0.66700 1.00000
  H3 H 0.50000 0.00000 0.33300 1.00000
  H4 H 0.00000 0.50000 0.33300 1.00000
  H5 H 0.50000 0.00000 0.66700 1.00000
  H6 H 0.00000 0.50000 0.66700 1.00000
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