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HoH6Au

Alexandria ALEX

Alex-ID: agm076006496 · Space group: Pmm2 (#25)

Basic Information

Formula
HoH6Au
Alex-ID
agm076006496
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
93.34
ų
Cell a
3.7334
Å
Cell b
4.0024
Å
Cell c
6.2463
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH6Au
Ho
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-28.5686
eV
Raw total energy
-28.5686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
1.3557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_34_spg2

Decomposition

HoH11 HoAu4 HoH3

Computed at

2025-06-27 10:47:58

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: agm076006496).

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 agm076006496
data_agm076006496
_cell_length_a     3.73342
_cell_length_b     4.00238
_cell_length_c     6.24629
_cell_angle_alpha  89.99785
_cell_angle_beta   90.00784
_cell_angle_gamma  90.00007
_cell_volume       93.33548
_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 0.40630 0.46874 0.63975 1.00000
  H1 H 0.29761 0.96875 0.44950 1.00000
  H2 H 0.30209 0.46877 0.25737 1.00000
  H3 H 0.51038 0.46877 0.25738 1.00000
  H4 H 0.51460 0.96876 0.44944 1.00000
  H5 H 0.90628 0.46875 0.47549 1.00000
  H6 H 0.40637 0.96873 0.86937 1.00000
  Au1 Au 0.90635 0.96873 0.85169 1.00000
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