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CrCoH6Pd

Alexandria ALEX

Alex-ID: agm007100934 · Space group: Amm2 (#38)

Basic Information

Formula
CrCoH6Pd
Alex-ID
agm007100934
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
62.64
ų
Cell a
5.1710
Å
Cell b
5.1710
Å
Cell c
4.4267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCoH6Pd
Cr
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-41.0816
eV
Raw total energy
-41.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
3.8202
Total magnetisation
3.6757
μB

Additional Information

Prototype ID

ABCD6_670_spg1

Decomposition

H4Pd CoH CrH

Computed at

2024-01-27 23:23:43.228371

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: agm007100934).

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 agm007100934
data_agm007100934
_cell_length_a     5.17104
_cell_length_b     5.17104
_cell_length_c     4.42672
_cell_angle_alpha  89.99934
_cell_angle_beta   89.99934
_cell_angle_gamma  148.04928
_cell_volume       62.63968
_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 0.35607 0.64393 0.50000 1.00000
  Co1 Co 0.64131 0.35869 0.50000 1.00000
  H1 H 0.51342 0.48662 0.73391 1.00000
  H2 H 0.18260 0.81743 0.29363 1.00000
  H3 H 0.82349 0.17655 0.25311 1.00000
  H4 H 0.51338 0.48658 0.26609 1.00000
  H5 H 0.18257 0.81740 0.70637 1.00000
  H6 H 0.82345 0.17651 0.74689 1.00000
  Pd1 Pd 0.98471 0.01529 0.00000 1.00000
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