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CaH6IrPd

Alexandria ALEX

Alex-ID: agm007016450 · Space group: Imma (#74)

Basic Information

Formula
CaH6IrPd
Alex-ID
agm007016450
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
167.68
ų
Cell a
6.2829
Å
Cell b
6.2829
Å
Cell c
6.2829
Å
α angle
120.85
°
β angle
124.37
°
γ angle
85.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH6IrPd
Ca
2.00 · 11.1%
H
12.00 · 66.7%
Ir
2.00 · 11.1%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.3024
eV/atom
Corrected total energy
-76.4318
eV
Raw total energy
-76.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

H4Pd HPd Ca3(H6Ir)2 Ir

Computed at

2024-03-05 13:44:30.678459

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: agm007016450).

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 agm007016450
data_agm007016450
_cell_length_a     6.28290
_cell_length_b     6.28290
_cell_length_c     6.28290
_cell_angle_alpha  120.85490
_cell_angle_beta   124.36892
_cell_angle_gamma  85.56173
_cell_volume       167.68321
_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 0.10387 0.85387 0.25000 1.00000
  Ca2 Ca 0.89613 0.14613 0.75000 1.00000
  H1 H 0.59088 0.84088 0.75000 1.00000
  H2 H 0.15157 0.40157 0.75000 1.00000
  H3 H 0.15900 0.40162 0.30307 1.00000
  H4 H 0.59856 0.85593 0.19693 1.00000
  H5 H 0.59856 0.40162 0.74262 1.00000
  H6 H 0.15900 0.85593 0.75738 1.00000
  H7 H 0.40912 0.15912 0.25000 1.00000
  H8 H 0.84843 0.59843 0.25000 1.00000
  H9 H 0.84100 0.59838 0.69693 1.00000
  H10 H 0.40144 0.14407 0.80307 1.00000
  H11 H 0.40144 0.59838 0.25738 1.00000
  H12 H 0.84100 0.14407 0.24262 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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