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Ca2H7Pd2

Alexandria ALEX

Alex-ID: agm006286405 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ca2H7Pd2
Alex-ID
agm006286405
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
228.82
ų
Cell a
6.8654
Å
Cell b
6.8654
Å
Cell c
6.8654
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H7Pd2
H
14.00 · 63.6%
Ca
4.00 · 18.2%
Pd
4.00 · 18.2%

Energy & Stability

Energy above hull
0.4330
eV/atom
Formation energy
-0.1149
eV/atom
Corrected total energy
-76.6632
eV
Raw total energy
-76.6632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.0346
Total magnetisation
0.0197
μB

Additional Information

Prototype ID

A2B2C7_1595_spg1

Decomposition

Ca(H6Pd)2 CaH10 CaH3Pd

Computed at

2024-01-02 02:04:50

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: agm006286405).

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 agm006286405
data_agm006286405
_cell_length_a     6.86544
_cell_length_b     6.86544
_cell_length_c     6.86544
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00000
_cell_volume       228.81788
_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
  H1 H 0.29708 0.29708 0.70292 1.00000
  H2 H 0.70292 0.29708 0.29708 1.00000
  H3 H 0.45292 0.04708 0.04708 1.00000
  H4 H 0.04708 0.04708 0.45292 1.00000
  H5 H 0.25000 0.25000 0.25000 1.00000
  H6 H 0.70292 0.29708 0.70292 1.00000
  H7 H 0.04708 0.45292 0.04708 1.00000
  H8 H 0.45292 0.04708 0.45292 1.00000
  H9 H 0.45292 0.45292 0.04708 1.00000
  H10 H 0.04708 0.45292 0.45292 1.00000
  H11 H 0.29708 0.70292 0.29708 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.29708 0.70292 0.70292 1.00000
  H14 H 0.70292 0.70292 0.29708 1.00000
  Ca1 Ca 0.87500 0.87500 0.87500 1.00000
  Ca2 Ca 0.87500 0.87500 0.37500 1.00000
  Ca3 Ca 0.37500 0.87500 0.87500 1.00000
  Ca4 Ca 0.87500 0.37500 0.87500 1.00000
  Pd1 Pd 0.37500 0.87500 0.37500 1.00000
  Pd2 Pd 0.87501 0.37500 0.37500 1.00000
  Pd3 Pd 0.37500 0.37500 0.87499 1.00000
  Pd4 Pd 0.37500 0.37500 0.37500 1.00000
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