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CaBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007806530 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaBi(H3Pd)2
Alex-ID
agm007806530
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.85
ų
Cell a
6.6655
Å
Cell b
6.6670
Å
Cell c
6.2102
Å
α angle
104.45
°
β angle
104.43
°
γ angle
99.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBi(H3Pd)2
Ca
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.2248
eV/atom
Corrected total energy
-75.9101
eV
Raw total energy
-75.9101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.5108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_507_spg15

Decomposition

Bi2Pd Ca(H6Pd)2 BiPd CaH3Pd

Computed at

2025-05-28 02:09:47

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: agm007806530).

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 agm007806530
data_agm007806530
_cell_length_a     6.66554
_cell_length_b     6.66700
_cell_length_c     6.21021
_cell_angle_alpha  104.45119
_cell_angle_beta   104.42793
_cell_angle_gamma  99.71636
_cell_volume       250.84563
_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 0.12281 0.37714 0.74991 1.00000
  Ca2 Ca 0.87719 0.62286 0.25009 1.00000
  Bi1 Bi 0.51841 0.98181 0.75003 1.00000
  Bi2 Bi 0.48159 0.01819 0.24997 1.00000
  H1 H 0.09158 0.67919 0.65045 1.00000
  H2 H 0.82085 0.40870 0.84958 1.00000
  H3 H 0.90842 0.32081 0.34955 1.00000
  H4 H 0.17915 0.59130 0.15042 1.00000
  H5 H 0.10377 0.15692 0.02638 1.00000
  H6 H 0.34312 0.39603 0.47335 1.00000
  H7 H 0.89623 0.84308 0.97362 1.00000
  H8 H 0.65688 0.60397 0.52665 1.00000
  H9 H 0.02292 0.98223 0.57078 1.00000
  H10 H 0.51777 0.47709 0.92925 1.00000
  H11 H 0.97708 0.01777 0.42922 1.00000
  H12 H 0.48223 0.52291 0.07075 1.00000
  Pd1 Pd 0.41815 0.61212 0.34425 1.00000
  Pd2 Pd 0.88787 0.08180 0.15586 1.00000
  Pd3 Pd 0.58185 0.38788 0.65575 1.00000
  Pd4 Pd 0.11213 0.91820 0.84414 1.00000
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