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CaZn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007169149 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaZn(H4Pd)2
Alex-ID
agm007169149
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.72
ų
Cell a
5.2554
Å
Cell b
5.3015
Å
Cell c
4.7705
Å
α angle
118.03
°
β angle
93.82
°
γ angle
98.28
°

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
0.1784
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-41.6735
eV
Raw total energy
-41.6735
eV

Electronic Structure

Indirect band gap
0.3336
eV
Direct band gap
0.4001
eV
DOS at Fermi level
0.1426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_308_spg12

Decomposition

CaH10 Ca(H6Pd)2 CaH3Pd ZnPd

Computed at

2024-08-14 07:44:23.237729

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: agm007169149).

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 agm007169149
data_agm007169149
_cell_length_a     5.25542
_cell_length_b     5.30152
_cell_length_c     4.77046
_cell_angle_alpha  118.03057
_cell_angle_beta   93.81877
_cell_angle_gamma  98.28222
_cell_volume       114.71821
_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 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20745 0.25705 0.44893 1.00000
  H2 H 0.25992 0.84355 0.85569 1.00000
  H3 H 0.79255 0.74295 0.55107 1.00000
  H4 H 0.58002 0.65084 0.95475 1.00000
  H5 H 0.41998 0.34916 0.04525 1.00000
  H6 H 0.89853 0.35756 0.77538 1.00000
  H7 H 0.10147 0.64244 0.22462 1.00000
  H8 H 0.74008 0.15645 0.14431 1.00000
  Pd1 Pd 0.23729 0.50625 0.86788 1.00000
  Pd2 Pd 0.76271 0.49375 0.13212 1.00000
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