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HoH8Ir2Pt

Alexandria ALEX

Alex-ID: agm004875562 · Space group: C2/m (#12)

Basic Information

Formula
HoH8Ir2Pt
Alex-ID
agm004875562
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.26
ų
Cell a
4.0012
Å
Cell b
4.9948
Å
Cell c
6.4396
Å
α angle
62.41
°
β angle
71.90
°
γ angle
66.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH8Ir2Pt
Ho
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
-0.2052
eV/atom
Corrected total energy
-56.7691
eV
Raw total energy
-56.7691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_736_spg12

Decomposition

H3Pt HoH6Ir Pt Ir

Computed at

2023-01-01 22:27:42.903074

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: agm004875562).

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 agm004875562
data_agm004875562
_cell_length_a     4.00117
_cell_length_b     4.99484
_cell_length_c     6.43965
_cell_angle_alpha  62.40807
_cell_angle_beta   71.90060
_cell_angle_gamma  66.38870
_cell_volume       103.26342
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.86049 0.73830 0.54073 1.00000
  H2 H 0.70054 0.45525 0.14367 1.00000
  H3 H 0.13951 0.26170 0.45927 1.00000
  H4 H 0.29947 0.54475 0.85633 1.00000
  H5 H 0.62350 0.01024 0.24679 1.00000
  H6 H 0.37650 0.98976 0.75321 1.00000
  H7 H 0.11946 0.01024 0.24679 1.00000
  H8 H 0.88054 0.98976 0.75321 1.00000
  Ir1 Ir 0.24746 0.32933 0.17574 1.00000
  Ir2 Ir 0.75254 0.67067 0.82426 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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