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HfSn2H7

Alexandria ALEX

Alex-ID: agm006197657 · Space group: C2 (#5)

Basic Information

Formula
HfSn2H7
Alex-ID
agm006197657
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
135.69
ų
Cell a
5.0424
Å
Cell b
4.7975
Å
Cell c
6.9249
Å
α angle
110.35
°
β angle
71.57
°
γ angle
118.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSn2H7
H
7.00 · 70.0%
Hf
1.00 · 10.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2922
eV/atom
Formation energy
0.0758
eV/atom
Corrected total energy
-39.8793
eV
Raw total energy
-39.8793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

SnH2 Hf4H15 Sn

Computed at

2023-12-10 11:55:07

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: agm006197657).

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 agm006197657
data_agm006197657
_cell_length_a     5.04237
_cell_length_b     4.79751
_cell_length_c     6.92493
_cell_angle_alpha  110.34538
_cell_angle_beta   71.56779
_cell_angle_gamma  118.52917
_cell_volume       135.68552
_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
  H1 H 0.15589 0.76298 0.24198 1.00000
  H2 H 0.79889 0.97420 0.90206 1.00000
  H3 H 0.26749 0.31576 0.74756 1.00000
  H4 H 0.14767 0.24407 0.09127 1.00000
  H5 H 0.47269 0.89737 0.49679 1.00000
  H6 H 0.67996 0.27105 0.24641 1.00000
  H7 H 0.79042 0.33521 0.75188 1.00000
  Hf1 Hf 0.97323 0.43231 0.99679 1.00000
  Sn1 Sn 0.36074 0.00711 0.79840 1.00000
  Sn2 Sn 0.58541 0.81733 0.19502 1.00000
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