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Cs(HfS2)4

Alexandria ALEX

Alex-ID: agm097531329 · Space group: P1 (#1)

Basic Information

Formula
Cs(HfS2)4
Alex-ID
agm097531329
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
341.44
ų
Cell a
4.8267
Å
Cell b
10.3592
Å
Cell c
8.8361
Å
α angle
121.87
°
β angle
90.24
°
γ angle
110.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(HfS2)4
Cs
1.00 · 7.7%
Hf
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-1.8347
eV/atom
Corrected total energy
-97.5410
eV
Raw total energy
-92.2334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1164_spg1

Decomposition

Cs(HfS2)4

Computed at

2025-06-19 11:48:52

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: agm097531329).

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 agm097531329
data_agm097531329
_cell_length_a     4.82674
_cell_length_b     10.35921
_cell_length_c     8.83611
_cell_angle_alpha  121.87097
_cell_angle_beta   90.23560
_cell_angle_gamma  110.48064
_cell_volume       341.44316
_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
  Cs1 Cs 0.52471 0.06133 0.09619 1.00000
  Hf1 Hf 0.85462 0.74042 0.53604 1.00000
  Hf2 Hf 0.17324 0.15570 0.63179 1.00000
  Hf3 Hf 0.76677 0.58041 0.03789 1.00000
  Hf4 Hf 0.18062 0.51822 0.70940 1.00000
  S1 S 0.15355 0.26010 0.43829 1.00000
  S2 S 0.01909 0.03817 0.80682 1.00000
  S3 S 0.01501 0.87405 0.36067 1.00000
  S4 S 0.78025 0.64040 0.77115 1.00000
  S5 S 0.63938 0.47370 0.22287 1.00000
  S6 S 0.74694 0.29919 0.75706 1.00000
  S7 S 0.32747 0.66105 0.04925 1.00000
  S8 S 0.31836 0.69724 0.58259 1.00000
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