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H7Ir4Pd

Alexandria ALEX

Alex-ID: agm007337591 · Space group: Cm (#8)

Basic Information

Formula
H7Ir4Pd
Alex-ID
agm007337591
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.22
ų
Cell a
5.0715
Å
Cell b
5.0715
Å
Cell c
9.1919
Å
α angle
77.43
°
β angle
77.43
°
γ angle
30.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Ir4Pd
H
7.00 · 58.3%
Ir
4.00 · 33.3%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-61.4848
eV
Raw total energy
-61.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_908_spg8

Decomposition

H4Pd H2 Ir

Computed at

2024-03-05 20:27:03.418403

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: agm007337591).

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 agm007337591
data_agm007337591
_cell_length_a     5.07149
_cell_length_b     5.07149
_cell_length_c     9.19194
_cell_angle_alpha  77.43093
_cell_angle_beta   77.43093
_cell_angle_gamma  30.88480
_cell_volume       118.22279
_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 0.13768 0.13768 0.44875 1.00000
  H2 H 0.82822 0.82822 0.56097 1.00000
  H3 H 0.95041 0.95041 0.35575 1.00000
  H4 H 0.00409 0.00409 0.67155 1.00000
  H5 H 0.83618 0.83618 0.20585 1.00000
  H6 H 0.58076 0.58076 0.89527 1.00000
  H7 H 0.22320 0.22320 0.76657 1.00000
  Ir1 Ir 0.39471 0.39471 0.64865 1.00000
  Ir2 Ir 0.56362 0.56362 0.36751 1.00000
  Ir3 Ir 0.23526 0.23526 0.15497 1.00000
  Ir4 Ir 0.75528 0.75528 0.89756 1.00000
  Pd1 Pd 0.99058 0.99058 0.02660 1.00000
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