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HfSn4F12

Alexandria ALEX

Alex-ID: agm080693148 · Space group: C2/m (#12)

Basic Information

Formula
HfSn4F12
Alex-ID
agm080693148
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.41
ų
Cell a
7.3056
Å
Cell b
7.3108
Å
Cell c
8.3047
Å
α angle
70.60
°
β angle
70.50
°
γ angle
80.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSn4F12
Hf
1.00 · 5.9%
Sn
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-3.0497
eV/atom
Corrected total energy
-94.8561
eV
Raw total energy
-94.8561
eV

Electronic Structure

Indirect band gap
3.3890
eV
Direct band gap
3.3890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_317_spg12

Decomposition

HfSn4F12

Computed at

2025-02-23 10:49:24

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: agm080693148).

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 agm080693148
data_agm080693148
_cell_length_a     7.30558
_cell_length_b     7.31084
_cell_length_c     8.30467
_cell_angle_alpha  70.60470
_cell_angle_beta   70.50415
_cell_angle_gamma  80.00029
_cell_volume       393.40730
_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 0.03050 0.03052 0.76358 1.00000
  Sn1 Sn 0.61458 0.06429 0.47869 1.00000
  Sn2 Sn 0.99452 0.44358 0.05222 1.00000
  Sn3 Sn 0.06409 0.61519 0.47873 1.00000
  Sn4 Sn 0.44383 0.99432 0.05197 1.00000
  F1 F 0.52776 0.02484 0.26801 1.00000
  F2 F 0.02472 0.52744 0.26834 1.00000
  F3 F 0.91812 0.22257 0.90448 1.00000
  F4 F 0.22374 0.91736 0.90295 1.00000
  F5 F 0.86165 0.86166 0.40595 1.00000
  F6 F 0.19784 0.19774 0.12529 1.00000
  F7 F 0.83763 0.83728 0.94025 1.00000
  F8 F 0.22359 0.22382 0.58636 1.00000
  F9 F 0.75006 0.30610 0.26305 1.00000
  F10 F 0.83723 0.14441 0.62473 1.00000
  F11 F 0.30597 0.75026 0.26251 1.00000
  F12 F 0.14416 0.83863 0.62289 1.00000
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