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HfSn2Br

Alexandria ALEX

Alex-ID: agm002804676 · Space group: I-42d (#122)

Basic Information

Formula
HfSn2Br
Alex-ID
agm002804676
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
204.58
ų
Cell a
4.2547
Å
Cell b
4.2547
Å
Cell c
11.6947
Å
α angle
79.52
°
β angle
79.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSn2Br
Hf
2.00 · 25.0%
Sn
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8259
eV/atom
Formation energy
0.2357
eV/atom
Corrected total energy
-37.3784
eV
Raw total energy
-37.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

HfSn2 HfBr4 Sn

Computed at

2016-12-19 05:20:19

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: agm002804676).

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 agm002804676
data_agm002804676
_cell_length_a     4.25475
_cell_length_b     4.25475
_cell_length_c     11.69467
_cell_angle_alpha  79.51899
_cell_angle_beta   79.51899
_cell_angle_gamma  90.00000
_cell_volume       204.58172
_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 0.63882 0.12500 0.25000 1.00000
  Sn2 Sn 0.11118 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.36118 0.75000 1.00000
  Sn4 Sn 0.87500 0.88882 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
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