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SrHfH6

Alexandria ALEX

Alex-ID: agm080388381 · Space group: Pm (#6)

Basic Information

Formula
SrHfH6
Alex-ID
agm080388381
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
72.25
ų
Cell a
3.4023
Å
Cell b
3.9018
Å
Cell c
5.4448
Å
α angle
88.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHfH6
Sr
1.00 · 12.5%
Hf
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.4655
eV/atom
Corrected total energy
-34.8050
eV
Raw total energy
-34.8050
eV

Electronic Structure

Indirect band gap
0.2981
eV
Direct band gap
1.5727
eV
DOS at Fermi level
0.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

SrHfH5 SrH10 Hf4H15

Computed at

2025-06-26 12:29:04

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: agm080388381).

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 agm080388381
data_agm080388381
_cell_length_a     3.40229
_cell_length_b     3.90176
_cell_length_c     5.44479
_cell_angle_alpha  88.44810
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99989
_cell_volume       72.25273
_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
  Sr1 Sr 0.93750 0.01290 0.05731 1.00000
  Hf1 Hf 0.43747 0.47179 0.52271 1.00000
  H1 H 0.43751 0.01036 0.36639 1.00000
  H2 H 0.43750 0.04484 0.74184 1.00000
  H3 H 0.93751 0.53408 0.76178 1.00000
  H4 H 0.43752 0.50149 0.15776 1.00000
  H5 H 0.93750 0.21884 0.47565 1.00000
  H6 H 0.93749 0.70570 0.41657 1.00000
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