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HfSnH6

Alexandria ALEX

Alex-ID: agm079285907 · Space group: P1 (#1)

Basic Information

Formula
HfSnH6
Alex-ID
agm079285907
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
78.98
ų
Cell a
4.0775
Å
Cell b
5.8819
Å
Cell c
5.4461
Å
α angle
41.25
°
β angle
70.65
°
γ angle
66.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSnH6
Hf
1.00 · 12.5%
Sn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-33.6296
eV
Raw total energy
-33.6296
eV

Electronic Structure

Indirect band gap
0.5096
eV
Direct band gap
0.7917
eV
DOS at Fermi level
0.0072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_99_spg2

Decomposition

SnH2 Hf4H15 H2

Computed at

2025-06-26 23:11:22

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: agm079285907).

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 agm079285907
data_agm079285907
_cell_length_a     4.07752
_cell_length_b     5.88190
_cell_length_c     5.44609
_cell_angle_alpha  41.24560
_cell_angle_beta   70.65470
_cell_angle_gamma  66.72194
_cell_volume       78.97862
_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
  Hf1 Hf 0.88844 0.67017 0.83062 1.00000
  Sn1 Sn 0.05422 0.88432 0.11855 1.00000
  H1 H 0.74018 0.21953 0.38558 1.00000
  H2 H 0.41991 0.70750 0.68303 1.00000
  H3 H 0.17996 0.29231 0.28318 1.00000
  H4 H 0.31862 0.30286 0.12727 1.00000
  H5 H 0.09821 0.37053 0.73892 1.00000
  H6 H 0.55046 0.80278 0.08284 1.00000
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