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Zr8SbH6

Alexandria ALEX

Alex-ID: agm006609282 · Space group: R-3 (#148)

Basic Information

Formula
Zr8SbH6
Alex-ID
agm006609282
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
222.82
ų
Cell a
6.0866
Å
Cell b
6.0866
Å
Cell c
6.0866
Å
α angle
94.94
°
β angle
94.94
°
γ angle
94.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8SbH6
Zr
8.00 · 53.3%
Sb
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.4049
eV/atom
Corrected total energy
-98.0187
eV
Raw total energy
-98.0187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Zr3Sb Zr ZrH2

Computed at

2024-02-28 21:16:23.960009

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: agm006609282).

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 agm006609282
data_agm006609282
_cell_length_a     6.08659
_cell_length_b     6.08659
_cell_length_c     6.08659
_cell_angle_alpha  94.94053
_cell_angle_beta   94.94053
_cell_angle_gamma  94.94053
_cell_volume       222.81894
_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 0.32716 0.32716 0.32716 1.00000
  Zr2 Zr 0.67284 0.67284 0.67284 1.00000
  Zr3 Zr 0.77550 0.11382 0.42671 1.00000
  Zr4 Zr 0.42671 0.77550 0.11382 1.00000
  Zr5 Zr 0.11382 0.42671 0.77550 1.00000
  Zr6 Zr 0.22450 0.88618 0.57329 1.00000
  Zr7 Zr 0.57329 0.22450 0.88618 1.00000
  Zr8 Zr 0.88618 0.57329 0.22450 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.21621 0.64260 0.31967 1.00000
  H2 H 0.31967 0.21621 0.64260 1.00000
  H3 H 0.64260 0.31967 0.21621 1.00000
  H4 H 0.78379 0.35740 0.68033 1.00000
  H5 H 0.68033 0.78379 0.35740 1.00000
  H6 H 0.35740 0.68033 0.78379 1.00000
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