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Ho3HOs

Alexandria ALEX

Alex-ID: agm073027845 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ho3HOs
Alex-ID
agm073027845
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
417.47
ų
Cell a
6.2354
Å
Cell b
7.3658
Å
Cell c
9.0896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3HOs
Ho
12.00 · 60.0%
H
4.00 · 20.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-120.4232
eV
Raw total energy
-120.4232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
12.5864
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_230_spg198

Decomposition

Ho5Os2 HoH2

Computed at

2024-10-29 01:12:37

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: agm073027845).

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 agm073027845
data_agm073027845
_cell_length_a     6.23536
_cell_length_b     7.36578
_cell_length_c     9.08963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.47116
_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 0.16633 0.17088 0.06402 1.00000
  Ho2 Ho 0.83367 0.82912 0.93598 1.00000
  Ho3 Ho 0.66633 0.32912 0.93598 1.00000
  Ho4 Ho 0.33367 0.67088 0.06402 1.00000
  Ho5 Ho 0.33367 0.67088 0.43598 1.00000
  Ho6 Ho 0.66633 0.32912 0.56402 1.00000
  Ho7 Ho 0.83367 0.82912 0.56402 1.00000
  Ho8 Ho 0.16633 0.17088 0.43598 1.00000
  Ho9 Ho 0.62645 0.03761 0.25000 1.00000
  Ho10 Ho 0.37355 0.96239 0.75000 1.00000
  Ho11 Ho 0.12645 0.46239 0.75000 1.00000
  Ho12 Ho 0.87355 0.53761 0.25000 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.95788 0.11887 0.75000 1.00000
  Os2 Os 0.04212 0.88113 0.25000 1.00000
  Os3 Os 0.45788 0.38113 0.25000 1.00000
  Os4 Os 0.54212 0.61887 0.75000 1.00000
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