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Co2CuH8Pd3

Alexandria ALEX

Alex-ID: agm006664367 · Space group: Cm (#8)

Basic Information

Formula
Co2CuH8Pd3
Alex-ID
agm006664367
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.22
ų
Cell a
5.5064
Å
Cell b
5.5064
Å
Cell c
5.1956
Å
α angle
67.17
°
β angle
67.17
°
γ angle
57.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2CuH8Pd3
Co
2.00 · 14.3%
Cu
1.00 · 7.1%
H
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
0.0420
eV/atom
Corrected total energy
-59.3158
eV
Raw total energy
-59.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_724_spg8

Decomposition

H4Pd CoH Cu HPd

Computed at

2024-03-26 07:48:59.836482

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: agm006664367).

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 agm006664367
data_agm006664367
_cell_length_a     5.50637
_cell_length_b     5.50637
_cell_length_c     5.19556
_cell_angle_alpha  67.16888
_cell_angle_beta   67.16888
_cell_angle_gamma  57.56996
_cell_volume       119.22218
_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
  Co1 Co 0.99827 0.99827 0.41092 1.00000
  Co2 Co 0.48486 0.48486 0.49787 1.00000
  Cu1 Cu 0.99633 0.99633 0.90715 1.00000
  H1 H 0.18828 0.18828 0.26357 1.00000
  H2 H 0.68859 0.68859 0.74776 1.00000
  H3 H 0.30021 0.30021 0.64652 1.00000
  H4 H 0.32920 0.76584 0.22834 1.00000
  H5 H 0.76584 0.32920 0.22834 1.00000
  H6 H 0.17986 0.72738 0.67935 1.00000
  H7 H 0.72738 0.17986 0.67935 1.00000
  H8 H 0.87110 0.87110 0.26687 1.00000
  Pd1 Pd 0.98384 0.48336 0.47229 1.00000
  Pd2 Pd 0.48336 0.98384 0.47229 1.00000
  Pd3 Pd 0.49585 0.49585 0.99149 1.00000
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