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HoH7(PdPt)2

Alexandria ALEX

Alex-ID: agm006458299 · Space group: Imm2 (#44)

Basic Information

Formula
HoH7(PdPt)2
Alex-ID
agm006458299
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
115.45
ų
Cell a
7.5805
Å
Cell b
7.5805
Å
Cell c
7.5805
Å
α angle
152.06
°
β angle
145.43
°
γ angle
45.02
°

Composition

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

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.3270
eV/atom
Corrected total energy
-53.7419
eV
Raw total energy
-53.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1173
eV
DOS at Fermi level
2.4477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

Ho(HPd)4 HoHPt3 Ho(H3Pt)4 HPd

Computed at

2024-02-29 06:27:39.026019

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: agm006458299).

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 agm006458299
data_agm006458299
_cell_length_a     7.58046
_cell_length_b     7.58046
_cell_length_c     7.58046
_cell_angle_alpha  152.06414
_cell_angle_beta   145.42802
_cell_angle_gamma  45.01784
_cell_volume       115.45083
_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 0.51684 0.50000 0.01684 1.00000
  H1 H 0.56406 0.11166 0.45240 1.00000
  H2 H 0.74426 0.76996 0.97430 1.00000
  H3 H 0.93758 0.39379 0.54379 1.00000
  H4 H 0.34073 0.88834 0.45240 1.00000
  H5 H 0.20434 0.23004 0.97430 1.00000
  H6 H 0.14999 0.60621 0.54379 1.00000
  H7 H 0.81440 0.00000 0.81440 1.00000
  Pd1 Pd 0.79162 0.23330 0.55832 1.00000
  Pd2 Pd 0.32502 0.76670 0.55832 1.00000
  Pt1 Pt 0.15500 0.10003 0.05496 1.00000
  Pt2 Pt 0.95493 0.89997 0.05496 1.00000
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