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CaCr2(H4Pd)3

Alexandria ALEX

Alex-ID: agm006643783 · Space group: R-3m (#166)

Basic Information

Formula
CaCr2(H4Pd)3
Alex-ID
agm006643783
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.76
ų
Cell a
6.3030
Å
Cell b
6.3030
Å
Cell c
6.3030
Å
α angle
67.61
°
β angle
67.61
°
γ angle
67.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2(H4Pd)3
Ca
1.00 · 5.6%
Cr
2.00 · 11.1%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-75.6101
eV
Raw total energy
-75.6101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
5.5335
Total magnetisation
9.4412
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

CaH3Pd Ca(H6Pd)2 CrH HPd

Computed at

2024-10-15 09:58:41.264627

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: agm006643783).

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 agm006643783
data_agm006643783
_cell_length_a     6.30296
_cell_length_b     6.30296
_cell_length_c     6.30296
_cell_angle_alpha  67.61019
_cell_angle_beta   67.61019
_cell_angle_gamma  67.61019
_cell_volume       205.76407
_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 0.00000 1.00000
  Cr1 Cr 0.29438 0.29438 0.29438 1.00000
  Cr2 Cr 0.70562 0.70562 0.70562 1.00000
  H1 H 0.72281 0.07265 0.72281 1.00000
  H2 H 0.13077 0.59000 0.13077 1.00000
  H3 H 0.59000 0.13077 0.13077 1.00000
  H4 H 0.07265 0.72281 0.72281 1.00000
  H5 H 0.13077 0.13077 0.59000 1.00000
  H6 H 0.72281 0.72281 0.07265 1.00000
  H7 H 0.27719 0.92735 0.27719 1.00000
  H8 H 0.86923 0.41000 0.86923 1.00000
  H9 H 0.41000 0.86923 0.86923 1.00000
  H10 H 0.92735 0.27719 0.27719 1.00000
  H11 H 0.86923 0.86923 0.41000 1.00000
  H12 H 0.27719 0.27719 0.92735 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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