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CrCu(H4Pd)2

Alexandria ALEX

Alex-ID: agm007754933 · Space group: P-1 (#2)

Basic Information

Formula
CrCu(H4Pd)2
Alex-ID
agm007754933
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.03
ų
Cell a
4.6075
Å
Cell b
4.9435
Å
Cell c
5.7259
Å
α angle
86.74
°
β angle
126.98
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCu(H4Pd)2
Cr
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.0655
eV/atom
Corrected total energy
-49.3005
eV
Raw total energy
-49.3005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
1.7629
Total magnetisation
3.3884
μB

Additional Information

Prototype ID

ABC2D8_239_spg1

Decomposition

H4Pd CrH Cu HPd

Computed at

2024-02-09 09:27:21

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: agm007754933).

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 agm007754933
data_agm007754933
_cell_length_a     4.60751
_cell_length_b     4.94349
_cell_length_c     5.72589
_cell_angle_alpha  86.74288
_cell_angle_beta   126.97593
_cell_angle_gamma  111.00816
_cell_volume       95.03403
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77623 0.26390 0.93634 1.00000
  H2 H 0.67981 0.73506 0.58547 1.00000
  H3 H 0.22377 0.73610 0.06366 1.00000
  H4 H 0.77719 0.27196 0.35444 1.00000
  H5 H 0.22281 0.72804 0.64556 1.00000
  H6 H 0.17019 0.21642 0.83577 1.00000
  H7 H 0.82981 0.78358 0.16423 1.00000
  H8 H 0.32019 0.26494 0.41453 1.00000
  Pd1 Pd 0.11595 0.54282 0.29995 1.00000
  Pd2 Pd 0.88405 0.45718 0.70005 1.00000
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