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Cs2Hf2S5

Alexandria ALEX

Alex-ID: agm009844934 · Space group: C2 (#5)

Basic Information

Formula
Cs2Hf2S5
Alex-ID
agm009844934
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
311.85
ų
Cell a
7.1034
Å
Cell b
7.1033
Å
Cell c
8.5560
Å
α angle
84.79
°
β angle
117.98
°
γ angle
122.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hf2S5
Cs
2.00 · 22.2%
Hf
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.9047
eV/atom
Corrected total energy
-59.3992
eV
Raw total energy
-56.0819
eV

Electronic Structure

Indirect band gap
1.9667
eV
Direct band gap
1.9799
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_244_spg12

Decomposition

Cs2HfS3 Cs4Hf3S14 Cs(HfS2)4

Computed at

2024-04-19 23:47:44.545964

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: agm009844934).

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 agm009844934
data_agm009844934
_cell_length_a     7.10344
_cell_length_b     7.10329
_cell_length_c     8.55595
_cell_angle_alpha  84.78541
_cell_angle_beta   117.98055
_cell_angle_gamma  122.97500
_cell_volume       311.85226
_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 0.02774 0.88863 0.33330 1.00000
  Cs2 Cs 0.54882 0.69372 0.65892 1.00000
  Hf1 Hf 0.07772 0.46923 0.99448 1.00000
  Hf2 Hf 0.46763 0.08225 0.99735 1.00000
  S1 S 0.25106 0.25411 0.99596 1.00000
  S2 S 0.44567 0.83804 0.22508 1.00000
  S3 S 0.93848 0.34862 0.22517 1.00000
  S4 S 0.60589 0.21974 0.76678 1.00000
  S5 S 0.11652 0.71238 0.76670 1.00000
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