Navigation

HEAS Data Platform · Materials Science Database

Cr(HPd2)2

Alexandria ALEX

Alex-ID: agm096136705 · Space group: Cm (#8)

Basic Information

Formula
Cr(HPd2)2
Alex-ID
agm096136705
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
81.74
ų
Cell a
2.8842
Å
Cell b
3.7576
Å
Cell c
7.8852
Å
α angle
76.84
°
β angle
100.51
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(HPd2)2
Cr
1.00 · 14.3%
H
2.00 · 28.6%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.0469
eV/atom
Corrected total energy
-37.2026
eV
Raw total energy
-37.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.7773
Total magnetisation
3.2481
μB

Additional Information

Prototype ID

AB2C4_6188_spg160

Decomposition

CrHPd3 HPd

Computed at

2025-04-10 19:06:43

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: agm096136705).

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 agm096136705
data_agm096136705
_cell_length_a     2.88423
_cell_length_b     3.75759
_cell_length_c     7.88524
_cell_angle_alpha  76.84441
_cell_angle_beta   100.51193
_cell_angle_gamma  89.98385
_cell_volume       81.74086
_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 0.45027 0.01896 0.97246 1.00000
  H1 H 0.03792 0.94381 0.15020 1.00000
  H2 H 0.16598 0.50496 0.40050 1.00000
  Pd1 Pd 0.04876 0.42407 0.16930 1.00000
  Pd2 Pd 0.26884 0.19045 0.60924 1.00000
  Pd3 Pd 0.66362 0.81462 0.39716 1.00000
  Pd4 Pd 0.86460 0.60312 0.80114 1.00000
Get direct link