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HoH6

Alexandria ALEX

Alex-ID: agm096528086 · Space group: Cm (#8)

Basic Information

Formula
HoH6
Alex-ID
agm096528086
Elements
2
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.27
ų
Cell a
6.9069
Å
Cell b
6.9069
Å
Cell c
7.6206
Å
α angle
49.49
°
β angle
130.51
°
γ angle
128.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH6
Ho
2.00 · 14.3%
H
12.00 · 85.7%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-0.2352
eV/atom
Corrected total energy
-51.3269
eV
Raw total energy
-51.3269
eV

Electronic Structure

Indirect band gap
3.0556
eV
Direct band gap
3.1413
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_709_spg8

Decomposition

HoH11 HoH3

Computed at

2025-06-14 11:29:48

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: agm096528086).

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 agm096528086
data_agm096528086
_cell_length_a     6.90686
_cell_length_b     6.90686
_cell_length_c     7.62062
_cell_angle_alpha  49.49270
_cell_angle_beta   130.50730
_cell_angle_gamma  128.40474
_cell_volume       197.27431
_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 0.20918 0.79082 0.89845 1.00000
  Ho2 Ho 0.83909 0.16091 0.26246 1.00000
  H1 H 0.46447 0.66227 0.89063 1.00000
  H2 H 0.33773 0.53553 0.89063 1.00000
  H3 H 0.46715 0.04070 0.33681 1.00000
  H4 H 0.58019 0.00731 0.47206 1.00000
  H5 H 0.99269 0.41981 0.47206 1.00000
  H6 H 0.95930 0.53285 0.33681 1.00000
  H7 H 0.08635 0.91365 0.51674 1.00000
  H8 H 0.96356 0.03644 0.64414 1.00000
  H9 H 0.15703 0.37515 0.14897 1.00000
  H10 H 0.88177 0.57419 0.99679 1.00000
  H11 H 0.62485 0.84297 0.14897 1.00000
  H12 H 0.42581 0.11823 0.99679 1.00000
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