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HfSn2F

Alexandria ALEX

Alex-ID: agm002825199 · Space group: I-42d (#122)

Basic Information

Formula
HfSn2F
Alex-ID
agm002825199
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.62
ų
Cell a
4.1523
Å
Cell b
4.1523
Å
Cell c
10.7677
Å
α angle
78.88
°
β angle
78.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSn2F
Hf
2.00 · 25.0%
Sn
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0343
eV/atom
Formation energy
-0.4163
eV/atom
Corrected total energy
-42.0895
eV
Raw total energy
-42.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.2419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

HfSn2 Sn HfF4

Computed at

2016-12-19 01:09:49

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: agm002825199).

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 agm002825199
data_agm002825199
_cell_length_a     4.15231
_cell_length_b     4.15231
_cell_length_c     10.76775
_cell_angle_alpha  78.88305
_cell_angle_beta   78.88305
_cell_angle_gamma  90.00000
_cell_volume       178.61856
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.62699 0.12500 0.25000 1.00000
  Sn2 Sn 0.12301 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.37301 0.75000 1.00000
  Sn4 Sn 0.87500 0.87699 0.75000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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