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CaZn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007455718 · Space group: P-1 (#2)

Basic Information

Formula
CaZn(H4Pd)2
Alex-ID
agm007455718
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.08
ų
Cell a
4.4507
Å
Cell b
5.0598
Å
Cell c
7.8776
Å
α angle
124.74
°
β angle
86.67
°
γ angle
116.28
°

Composition

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

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-42.0387
eV
Raw total energy
-42.0387
eV

Electronic Structure

Indirect band gap
1.1231
eV
Direct band gap
1.1231
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

CaH10 Ca(H6Pd)2 CaH3Pd ZnPd

Computed at

2025-05-27 07:01:29

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: agm007455718).

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 agm007455718
data_agm007455718
_cell_length_a     4.45073
_cell_length_b     5.05981
_cell_length_c     7.87759
_cell_angle_alpha  124.73979
_cell_angle_beta   86.66685
_cell_angle_gamma  116.28459
_cell_volume       126.08485
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49133 0.04665 0.65159 1.00000
  H2 H 0.09026 0.61173 0.67944 1.00000
  H3 H 0.50867 0.95335 0.34841 1.00000
  H4 H 0.90974 0.38827 0.32056 1.00000
  H5 H 0.52007 0.64450 0.86233 1.00000
  H6 H 0.47993 0.35550 0.13767 1.00000
  H7 H 0.05876 0.83196 0.14465 1.00000
  H8 H 0.94124 0.16804 0.85535 1.00000
  Pd1 Pd 0.48905 0.13059 0.23116 1.00000
  Pd2 Pd 0.51095 0.86941 0.76884 1.00000
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