Navigation

HEAS Data Platform · Materials Science Database

ZrH12Os5

Alexandria ALEX

Alex-ID: agm006558248 · Space group: P-1 (#2)

Basic Information

Formula
ZrH12Os5
Alex-ID
agm006558248
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.81
ų
Cell a
4.6347
Å
Cell b
5.1399
Å
Cell c
6.6547
Å
α angle
106.02
°
β angle
91.73
°
γ angle
113.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH12Os5
Zr
1.00 · 5.6%
H
12.00 · 66.7%
Os
5.00 · 27.8%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
0.1606
eV/atom
Corrected total energy
-100.6822
eV
Raw total energy
-100.6822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1114
eV
DOS at Fermi level
5.0962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_27_spg2

Decomposition

Zr4H15 Os H2

Computed at

2024-02-26 10:36:56

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: agm006558248).

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 agm006558248
data_agm006558248
_cell_length_a     4.63465
_cell_length_b     5.13988
_cell_length_c     6.65471
_cell_angle_alpha  106.02444
_cell_angle_beta   91.73033
_cell_angle_gamma  113.61356
_cell_volume       137.81290
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.36919 0.60791 0.83852 1.00000
  H2 H 0.63081 0.39209 0.16148 1.00000
  H3 H 0.16335 0.74318 0.02322 1.00000
  H4 H 0.83665 0.25682 0.97678 1.00000
  H5 H 0.55777 0.33852 0.76084 1.00000
  H6 H 0.44223 0.66148 0.23916 1.00000
  H7 H 0.61779 0.97185 0.63935 1.00000
  H8 H 0.38221 0.02815 0.36065 1.00000
  H9 H 0.90921 0.73502 0.73245 1.00000
  H10 H 0.09079 0.26498 0.26755 1.00000
  H11 H 0.63717 0.90618 0.09204 1.00000
  H12 H 0.36283 0.09382 0.90796 1.00000
  Os1 Os 0.23715 0.97965 0.62514 1.00000
  Os2 Os 0.76285 0.02035 0.37486 1.00000
  Os3 Os 0.01787 0.59224 0.23396 1.00000
  Os4 Os 0.98213 0.40776 0.76604 1.00000
  Os5 Os 0.00000 0.00000 0.00000 1.00000
Get direct link