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NdGaNiH2

Alexandria ALEX

Alex-ID: agm007643299 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdGaNiH2
Alex-ID
agm007643299
Elements
4
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
129.98
ų
Cell a
4.1779
Å
Cell b
4.1779
Å
Cell c
8.5990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGaNiH2
Nd
2.00 · 20.0%
Ga
2.00 · 20.0%
Ni
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.5875
eV/atom
Corrected total energy
-46.0051
eV
Raw total energy
-46.0051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.6613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

Nd4H9 GaNi Ga9Ni13 Nd2Ga5Ni3

Computed at

2025-02-27 06:47:09

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: agm007643299).

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 agm007643299
data_agm007643299
_cell_length_a     4.17788
_cell_length_b     4.17788
_cell_length_c     8.59903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.98476
_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
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.75000 1.00000
  Ga2 Ga 0.66667 0.33333 0.25000 1.00000
  Ni1 Ni 0.33333 0.66667 0.25000 1.00000
  Ni2 Ni 0.66667 0.33333 0.75000 1.00000
  H1 H 0.33333 0.66667 0.06503 1.00000
  H2 H 0.66667 0.33333 0.93497 1.00000
  H3 H 0.66667 0.33333 0.56503 1.00000
  H4 H 0.33333 0.66667 0.43497 1.00000
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