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CrH5Pd

Alexandria ALEX

Alex-ID: agm006646124 · Space group: C2/m (#12)

Basic Information

Formula
CrH5Pd
Alex-ID
agm006646124
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
55.61
ų
Cell a
4.4452
Å
Cell b
4.4452
Å
Cell c
3.5123
Å
α angle
72.83
°
β angle
72.83
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrH5Pd
Cr
1.00 · 14.3%
H
5.00 · 71.4%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2601
eV/atom
Formation energy
0.1623
eV/atom
Corrected total energy
-29.8787
eV
Raw total energy
-29.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0920
eV
DOS at Fermi level
1.2443
Total magnetisation
3.7548
μB

Additional Information

Prototype ID

ABC5_18_spg82

Decomposition

H4Pd CrH

Computed at

2024-10-15 10:14:57.351956

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: agm006646124).

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 agm006646124
data_agm006646124
_cell_length_a     4.44522
_cell_length_b     4.44522
_cell_length_c     3.51228
_cell_angle_alpha  72.83392
_cell_angle_beta   72.83392
_cell_angle_gamma  58.36678
_cell_volume       55.61204
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.83791 0.44509 0.29459 1.00000
  H2 H 0.44509 0.83791 0.29459 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.55491 0.16209 0.70541 1.00000
  H5 H 0.16209 0.55491 0.70541 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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