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CrHPd3

Alexandria ALEX

Alex-ID: agm003071997 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CrHPd3
Alex-ID
agm003071997
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
278.47
ų
Cell a
4.8998
Å
Cell b
7.5624
Å
Cell c
7.5153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrHPd3
Cr
4.00 · 20.0%
Pd
12.00 · 60.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
0.1364
eV/atom
Corrected total energy
-111.0389
eV
Raw total energy
-111.0389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.1996
Total magnetisation
14.4745
μB

Additional Information

Prototype ID

ABC3_1169_spg62

Decomposition

CrHPd3

Computed at

2016-01-27 12:42:50

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: agm003071997).

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 agm003071997
data_agm003071997
_cell_length_a     4.89981
_cell_length_b     7.56244
_cell_length_c     7.51527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.47461
_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 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.02757 0.92525 0.83963 1.00000
  Pd2 Pd 0.47243 0.42525 0.33963 1.00000
  Pd3 Pd 0.47243 0.07475 0.33963 1.00000
  Pd4 Pd 0.97243 0.42525 0.16037 1.00000
  Pd5 Pd 0.97243 0.07475 0.16037 1.00000
  Pd6 Pd 0.52757 0.57475 0.66037 1.00000
  Pd7 Pd 0.52757 0.92525 0.66037 1.00000
  Pd8 Pd 0.02757 0.57475 0.83963 1.00000
  Pd9 Pd 0.27051 0.25000 0.68035 1.00000
  Pd10 Pd 0.22949 0.75000 0.18035 1.00000
  Pd11 Pd 0.72949 0.75000 0.31965 1.00000
  Pd12 Pd 0.77051 0.25000 0.81965 1.00000
  H1 H 0.52042 0.25000 0.51478 1.00000
  H2 H 0.97958 0.75000 0.01478 1.00000
  H3 H 0.47958 0.75000 0.48522 1.00000
  H4 H 0.02042 0.25000 0.98522 1.00000
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