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Hf(S3Br)2

Alexandria ALEX

Alex-ID: agm005690552 · Space group: C2/m (#12)

Basic Information

Formula
Hf(S3Br)2
Alex-ID
agm005690552
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.17
ų
Cell a
3.9496
Å
Cell b
11.0088
Å
Cell c
9.5194
Å
α angle
54.67
°
β angle
112.85
°
γ angle
132.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(S3Br)2
Hf
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
-0.7960
eV/atom
Corrected total energy
-45.2279
eV
Raw total energy
-41.2472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1830
eV
DOS at Fermi level
3.7008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3188_spg12

Decomposition

HfS3 HfBr4 S8Br

Computed at

2023-07-09 15:52:01.837090

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: agm005690552).

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 agm005690552
data_agm005690552
_cell_length_a     3.94959
_cell_length_b     11.00883
_cell_length_c     9.51937
_cell_angle_alpha  54.67371
_cell_angle_beta   112.85495
_cell_angle_gamma  132.19854
_cell_volume       250.17096
_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
  S1 S 0.11150 0.74706 0.72661 1.00000
  S2 S 0.88850 0.25294 0.27339 1.00000
  S3 S 0.56860 0.30878 0.00000 1.00000
  S4 S 0.11150 0.47366 0.27339 1.00000
  S5 S 0.88850 0.52634 0.72661 1.00000
  S6 S 0.43140 0.69122 1.00000 1.00000
  Br1 Br 0.50000 0.88105 0.23789 1.00000
  Br2 Br 0.50000 0.11895 0.76211 1.00000
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