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Ni2H3Pd2

Alexandria ALEX

Alex-ID: agm007248053 · Space group: P2_1 (#4)

Basic Information

Formula
Ni2H3Pd2
Alex-ID
agm007248053
Elements
3
Sites
14
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
122.21
ų
Cell a
5.4625
Å
Cell b
4.9190
Å
Cell c
4.9219
Å
α angle
67.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H3Pd2
Ni
4.00 · 28.6%
H
6.00 · 42.9%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.0665
eV/atom
Corrected total energy
-64.2761
eV
Raw total energy
-64.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2291_spg14

Decomposition

NiH HPd Ni

Computed at

2024-03-15 17:12:25.089658

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: agm007248053).

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 agm007248053
data_agm007248053
_cell_length_a     5.46249
_cell_length_b     4.91905
_cell_length_c     4.92190
_cell_angle_alpha  67.52766
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.21006
_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
  Ni1 Ni 0.52164 0.23797 0.24692 1.00000
  Ni2 Ni 0.02164 0.76203 0.75308 1.00000
  Ni3 Ni 0.76739 0.77108 0.22669 1.00000
  Ni4 Ni 0.26739 0.22892 0.77331 1.00000
  H1 H 0.29169 0.33917 0.41364 1.00000
  H2 H 0.79169 0.66083 0.58636 1.00000
  H3 H 0.74181 0.49215 0.11492 1.00000
  H4 H 0.24181 0.50785 0.88508 1.00000
  H5 H 0.51680 0.02634 0.03225 1.00000
  H6 H 0.01680 0.97366 0.96775 1.00000
  Pd1 Pd 0.26615 0.74487 0.26748 1.00000
  Pd2 Pd 0.01428 0.24734 0.24710 1.00000
  Pd3 Pd 0.76615 0.25513 0.73252 1.00000
  Pd4 Pd 0.51428 0.75266 0.75290 1.00000
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