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Ho3H5O

Alexandria ALEX

Alex-ID: agm072185702 · Space group: Cm (#8)

Basic Information

Formula
Ho3H5O
Alex-ID
agm072185702
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.29
ų
Cell a
3.4244
Å
Cell b
5.5065
Å
Cell c
6.2576
Å
α angle
63.19
°
β angle
74.18
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3H5O
Ho
3.00 · 33.3%
H
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-1.2409
eV/atom
Corrected total energy
-46.0609
eV
Raw total energy
-45.3586
eV

Electronic Structure

Indirect band gap
0.2289
eV
Direct band gap
0.4255
eV
DOS at Fermi level
0.5964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1443_spg8

Decomposition

HoHO HoH2

Computed at

2024-09-24 11:02:56.730445

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: agm072185702).

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 agm072185702
data_agm072185702
_cell_length_a     3.42441
_cell_length_b     5.50647
_cell_length_c     6.25760
_cell_angle_alpha  63.19381
_cell_angle_beta   74.17662
_cell_angle_gamma  89.97951
_cell_volume       100.28671
_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 0.35229 0.81282 0.40827 1.00000
  Ho2 Ho 0.00019 0.43732 0.11068 1.00000
  Ho3 Ho 0.65997 0.11038 0.79031 1.00000
  H1 H 0.83759 0.52341 0.43709 1.00000
  H2 H 0.63978 0.49233 0.82936 1.00000
  H3 H 0.50168 0.68454 0.10789 1.00000
  H4 H 0.17244 0.85264 0.76577 1.00000
  H5 H 0.81871 0.03503 0.47426 1.00000
  O1 O 0.01740 0.05161 0.07629 1.00000
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