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CrNi2H8Pd

Alexandria ALEX

Alex-ID: agm007754618 · Space group: C2/m (#12)

Basic Information

Formula
CrNi2H8Pd
Alex-ID
agm007754618
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.03
ų
Cell a
4.1757
Å
Cell b
4.8182
Å
Cell c
5.1940
Å
α angle
68.84
°
β angle
66.30
°
γ angle
64.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi2H8Pd
Cr
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-52.5991
eV
Raw total energy
-52.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
4.1628
Total magnetisation
2.5744
μB

Additional Information

Prototype ID

ABC2D8_1157_spg2

Decomposition

Ni3H4 NiH4 H4Pd CrH

Computed at

2024-05-29 08:16:24.663771

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: agm007754618).

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 agm007754618
data_agm007754618
_cell_length_a     4.17567
_cell_length_b     4.81817
_cell_length_c     5.19403
_cell_angle_alpha  68.84218
_cell_angle_beta   66.29940
_cell_angle_gamma  64.37096
_cell_volume       84.02730
_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
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.35125 0.91651 0.38111 1.00000
  Ni2 Ni 0.64875 0.08349 0.61889 1.00000
  H1 H 0.54365 0.76419 0.66676 1.00000
  H2 H 0.77618 0.70091 0.21367 1.00000
  H3 H 0.45635 0.23581 0.33324 1.00000
  H4 H 0.97418 0.23574 0.33387 1.00000
  H5 H 0.02582 0.76426 0.66613 1.00000
  H6 H 0.30907 0.70105 0.21325 1.00000
  H7 H 0.69093 0.29895 0.78675 1.00000
  H8 H 0.22382 0.29909 0.78633 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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