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CrHPd3

Alexandria ALEX

Alex-ID: agm003071971 · Space group: P2 (#3)

Basic Information

Formula
CrHPd3
Alex-ID
agm003071971
Elements
3
Sites
10
Space group
P2 (#3)
Crystal system
monoclinic
Volume
123.38
ų
Cell a
4.8547
Å
Cell b
4.9159
Å
Cell c
5.5002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrHPd3
H
2.00 · 20.0%
Pd
6.00 · 60.0%
Cr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-56.8812
eV
Raw total energy
-56.8812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
6.7631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1696_spg7

Decomposition

CrHPd3

Computed at

2016-03-09 21:51:13

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: agm003071971).

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 agm003071971
data_agm003071971
_cell_length_a     4.85465
_cell_length_b     4.91588
_cell_length_c     5.50023
_cell_angle_alpha  90.00488
_cell_angle_beta   90.00125
_cell_angle_gamma  109.95748
_cell_volume       123.37961
_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
  H1 H 0.12285 0.38000 0.11467 1.00000
  H2 H 0.62357 0.38051 0.81688 1.00000
  Pd1 Pd 0.89150 0.61749 0.58427 1.00000
  Pd2 Pd 0.85921 0.11534 0.33273 1.00000
  Pd3 Pd 0.89047 0.61748 0.07323 1.00000
  Pd4 Pd 0.35472 0.14318 0.58438 1.00000
  Pd5 Pd 0.35565 0.14301 0.07329 1.00000
  Pd6 Pd 0.38689 0.64513 0.33264 1.00000
  Cr1 Cr 0.44629 0.70944 0.82536 1.00000
  Cr2 Cr 0.80000 0.05118 0.82541 1.00000
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