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Hf(ZrS3)2

Alexandria ALEX

Alex-ID: agm005757396 · Space group: C2/m (#12)

Basic Information

Formula
Hf(ZrS3)2
Alex-ID
agm005757396
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.36
ų
Cell a
3.6755
Å
Cell b
7.4785
Å
Cell c
9.4116
Å
α angle
110.79
°
β angle
90.00
°
γ angle
104.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(ZrS3)2
Hf
1.00 · 11.1%
Zr
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.9819
eV/atom
Corrected total energy
-69.6518
eV
Raw total energy
-65.6710
eV

Electronic Structure

Indirect band gap
1.0812
eV
Direct band gap
1.1867
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2142_spg12

Decomposition

ZrS2 HfS2

Computed at

2023-07-09 17:34:22.914223

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: agm005757396).

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 agm005757396
data_agm005757396
_cell_length_a     3.67548
_cell_length_b     7.47854
_cell_length_c     9.41164
_cell_angle_alpha  110.78695
_cell_angle_beta   90.00003
_cell_angle_gamma  104.22528
_cell_volume       233.35603
_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 0.99999 0.00000 0.50000 1.00000
  Zr1 Zr 0.66661 0.33323 0.83244 1.00000
  Zr2 Zr 0.33338 0.66679 0.16755 1.00000
  S1 S 0.29920 0.59841 0.87832 1.00000
  S2 S 0.70079 0.40161 0.12168 1.00000
  S3 S 0.96621 0.93245 0.21424 1.00000
  S4 S 0.63007 0.26014 0.54249 1.00000
  S5 S 0.03377 0.06757 0.78576 1.00000
  S6 S 0.36993 0.73986 0.45751 1.00000
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