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CdCu2H6Pd

Alexandria ALEX

Alex-ID: agm007704020 · Space group: C2/c (#15)

Basic Information

Formula
CdCu2H6Pd
Alex-ID
agm007704020
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.87
ų
Cell a
4.8853
Å
Cell b
6.6252
Å
Cell c
6.6253
Å
α angle
74.07
°
β angle
70.79
°
γ angle
70.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu2H6Pd
Cd
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-66.7489
eV
Raw total energy
-66.7489
eV

Electronic Structure

Indirect band gap
0.6950
eV
Direct band gap
1.0578
eV
DOS at Fermi level
-0.0694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_383_spg15

Decomposition

CuH4 CdPd Cu

Computed at

2025-05-27 01:39:51

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: agm007704020).

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 agm007704020
data_agm007704020
_cell_length_a     4.88526
_cell_length_b     6.62520
_cell_length_c     6.62532
_cell_angle_alpha  74.07063
_cell_angle_beta   70.78511
_cell_angle_gamma  70.79158
_cell_volume       187.86569
_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
  Cd1 Cd 0.24995 0.79197 0.20812 1.00000
  Cd2 Cd 0.75005 0.20803 0.79188 1.00000
  Cu1 Cu 0.05549 0.68183 0.89392 1.00000
  Cu2 Cu 0.44462 0.10603 0.31810 1.00000
  Cu3 Cu 0.94451 0.31817 0.10608 1.00000
  Cu4 Cu 0.55538 0.89397 0.68190 1.00000
  H1 H 0.28359 0.11709 0.59978 1.00000
  H2 H 0.21628 0.40013 0.88295 1.00000
  H3 H 0.71641 0.88291 0.40022 1.00000
  H4 H 0.78372 0.59987 0.11705 1.00000
  H5 H 0.33623 0.76743 0.90259 1.00000
  H6 H 0.16378 0.09755 0.23260 1.00000
  H7 H 0.66377 0.23257 0.09741 1.00000
  H8 H 0.83622 0.90245 0.76740 1.00000
  H9 H 0.35537 0.64342 0.56193 1.00000
  H10 H 0.14464 0.43838 0.35651 1.00000
  H11 H 0.64463 0.35658 0.43807 1.00000
  H12 H 0.85536 0.56162 0.64349 1.00000
  Pd1 Pd 0.25002 0.39887 0.60111 1.00000
  Pd2 Pd 0.74998 0.60113 0.39889 1.00000
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