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Hf4BS5

Alexandria ALEX

Alex-ID: agm006065002 · Space group: C2/m (#12)

Basic Information

Formula
Hf4BS5
Alex-ID
agm006065002
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.98
ų
Cell a
3.5591
Å
Cell b
7.1861
Å
Cell c
8.0082
Å
α angle
102.16
°
β angle
102.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4BS5
Hf
4.00 · 40.0%
B
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.7570
eV/atom
Corrected total energy
-84.6980
eV
Raw total energy
-81.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_327_spg12

Decomposition

Hf2S3 HfB2 HfS

Computed at

2023-10-10 17:24:45

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: agm006065002).

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 agm006065002
data_agm006065002
_cell_length_a     3.55905
_cell_length_b     7.18612
_cell_length_c     8.00818
_cell_angle_alpha  102.16421
_cell_angle_beta   102.83908
_cell_angle_gamma  90.00001
_cell_volume       194.97551
_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 0.34305 0.91810 0.68610 1.00000
  Hf2 Hf 0.00010 0.76622 0.00019 1.00000
  Hf3 Hf 0.65695 0.08190 0.31390 1.00000
  Hf4 Hf 0.99990 0.23378 0.99981 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  S1 S 0.83525 0.66959 0.67051 1.00000
  S2 S 0.83078 0.17136 0.66156 1.00000
  S3 S 0.16922 0.82864 0.33844 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.16475 0.33041 0.32949 1.00000
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