Navigation

HEAS Data Platform · Materials Science Database

HoH3Au

Alexandria ALEX

Alex-ID: agm007190656 · Space group: C2/m (#12)

Basic Information

Formula
HoH3Au
Alex-ID
agm007190656
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.71
ų
Cell a
3.6264
Å
Cell b
3.6264
Å
Cell c
9.7027
Å
α angle
73.02
°
β angle
73.02
°
γ angle
84.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH3Au
Ho
2.00 · 20.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-38.5454
eV
Raw total energy
-38.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1707
eV
DOS at Fermi level
1.3534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9903_spg1

Decomposition

HoH11 HoAu4 HoH3

Computed at

2024-01-27 12:38:08.146624

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: agm007190656).

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 agm007190656
data_agm007190656
_cell_length_a     3.62638
_cell_length_b     3.62638
_cell_length_c     9.70266
_cell_angle_alpha  73.01982
_cell_angle_beta   73.01982
_cell_angle_gamma  84.56928
_cell_volume       116.70741
_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 0.34545 0.34545 0.21610 1.00000
  Ho2 Ho 0.65455 0.65455 0.78390 1.00000
  H1 H 0.25710 0.74607 0.64642 1.00000
  H2 H 0.92251 0.92251 0.18990 1.00000
  H3 H 0.74290 0.25393 0.35358 1.00000
  H4 H 0.74607 0.25710 0.64642 1.00000
  H5 H 0.07749 0.07749 0.81010 1.00000
  H6 H 0.25393 0.74290 0.35358 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
Get direct link