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HoZn3H10

Alexandria ALEX

Alex-ID: agm006403285 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
HoZn3H10
Alex-ID
agm006403285
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
216.76
ų
Cell a
6.7426
Å
Cell b
6.7426
Å
Cell c
6.7426
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZn3H10
Ho
2.00 · 7.1%
Zn
6.00 · 21.4%
H
20.00 · 71.4%

Energy & Stability

Energy above hull
0.3525
eV/atom
Formation energy
0.1185
eV/atom
Corrected total energy
-78.3033
eV
Raw total energy
-78.3033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6941
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

HoH11 ZnH2 HoH3

Computed at

2024-08-07 16:08:58.282742

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: agm006403285).

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 agm006403285
data_agm006403285
_cell_length_a     6.74262
_cell_length_b     6.74262
_cell_length_c     6.74262
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       216.75578
_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 0.75000 0.75000 0.75000 1.00000
  Ho2 Ho 0.25000 0.25000 0.25000 1.00000
  Zn1 Zn 0.74099 0.25901 0.74099 1.00000
  Zn2 Zn 0.25901 0.25901 0.74099 1.00000
  Zn3 Zn 0.25901 0.74099 0.74099 1.00000
  Zn4 Zn 0.25901 0.74099 0.25901 1.00000
  Zn5 Zn 0.74099 0.25901 0.25901 1.00000
  Zn6 Zn 0.74099 0.74099 0.25901 1.00000
  H1 H 0.65876 0.00000 0.34124 1.00000
  H2 H 0.00000 0.00000 0.34124 1.00000
  H3 H 0.00000 0.65876 0.34124 1.00000
  H4 H 0.00000 0.34124 0.00000 1.00000
  H5 H 0.61925 0.61925 0.14226 1.00000
  H6 H 0.38075 0.85774 0.38075 1.00000
  H7 H 0.61925 0.61925 0.61925 1.00000
  H8 H 0.65876 0.34124 0.00000 1.00000
  H9 H 0.14226 0.61925 0.61925 1.00000
  H10 H 0.61925 0.14226 0.61925 1.00000
  H11 H 0.85774 0.38075 0.38075 1.00000
  H12 H 0.34124 0.00000 0.65876 1.00000
  H13 H 0.00000 0.65876 0.00000 1.00000
  H14 H 0.65876 0.00000 0.00000 1.00000
  H15 H 0.34124 0.00000 0.00000 1.00000
  H16 H 0.00000 0.34124 0.65876 1.00000
  H17 H 0.38075 0.38075 0.85774 1.00000
  H18 H 0.00000 0.00000 0.65876 1.00000
  H19 H 0.38075 0.38075 0.38075 1.00000
  H20 H 0.34124 0.65876 0.00000 1.00000
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