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CaCu(H4Pd)2

Alexandria ALEX

Alex-ID: agm007555293 · Space group: P-1 (#2)

Basic Information

Formula
CaCu(H4Pd)2
Alex-ID
agm007555293
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.60
ų
Cell a
4.5742
Å
Cell b
4.6655
Å
Cell c
5.9268
Å
α angle
81.26
°
β angle
78.03
°
γ angle
105.08
°

Composition

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

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.1568
eV/atom
Corrected total energy
-44.3473
eV
Raw total energy
-44.3473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_364_spg2

Decomposition

CaH3Pd Ca(H6Pd)2 Cu HPd

Computed at

2025-05-27 07:04:08

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: agm007555293).

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 agm007555293
data_agm007555293
_cell_length_a     4.57418
_cell_length_b     4.66555
_cell_length_c     5.92675
_cell_angle_alpha  81.26199
_cell_angle_beta   78.03396
_cell_angle_gamma  105.08440
_cell_volume       116.59900
_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
  Ca1 Ca 0.99968 0.99850 0.49983 1.00000
  Cu1 Cu 0.99958 0.00026 0.99965 1.00000
  H1 H 0.65117 0.74299 0.94452 1.00000
  H2 H 0.03379 0.68306 0.17302 1.00000
  H3 H 0.53126 0.46465 0.42841 1.00000
  H4 H 0.47100 0.53593 0.57259 1.00000
  H5 H 0.96684 0.31702 0.82537 1.00000
  H6 H 0.31263 0.95310 0.75140 1.00000
  H7 H 0.68697 0.04704 0.24850 1.00000
  H8 H 0.34774 0.25725 0.05622 1.00000
  Pd1 Pd 0.68868 0.40721 0.14803 1.00000
  Pd2 Pd 0.31067 0.59299 0.85247 1.00000
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