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HoH7(IrPd)2

Alexandria ALEX

Alex-ID: agm006458277 · Space group: Imm2 (#44)

Basic Information

Formula
HoH7(IrPd)2
Alex-ID
agm006458277
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
112.24
ų
Cell a
7.8783
Å
Cell b
7.8783
Å
Cell c
7.8783
Å
α angle
152.93
°
β angle
149.64
°
γ angle
41.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH7(IrPd)2
Ho
1.00 · 8.3%
H
7.00 · 58.3%
Ir
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.2790
eV/atom
Corrected total energy
-58.7129
eV
Raw total energy
-58.7129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
2.8512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

Ho3H2Pd9 HoH6Ir HPd Ir

Computed at

2024-02-29 06:16:45.393112

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: agm006458277).

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 agm006458277
data_agm006458277
_cell_length_a     7.87833
_cell_length_b     7.87833
_cell_length_c     7.87833
_cell_angle_alpha  152.92767
_cell_angle_beta   149.64015
_cell_angle_gamma  41.12288
_cell_volume       112.24195
_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
  Ho1 Ho 0.00522 0.00000 0.00522 1.00000
  H1 H 0.14374 0.61159 0.53215 1.00000
  H2 H 0.24061 0.27802 0.96259 1.00000
  H3 H 0.38081 0.90392 0.47690 1.00000
  H4 H 0.92056 0.38841 0.53215 1.00000
  H5 H 0.68457 0.72198 0.96259 1.00000
  H6 H 0.57298 0.09608 0.47690 1.00000
  H7 H 0.68594 0.50000 0.18594 1.00000
  Ir1 Ir 0.56531 0.60052 0.96479 1.00000
  Ir2 Ir 0.36426 0.39948 0.96479 1.00000
  Pd1 Pd 0.20395 0.73580 0.46816 1.00000
  Pd2 Pd 0.73236 0.26420 0.46816 1.00000
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