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Cs2HfSbS4

Alexandria ALEX

Alex-ID: agm004770165 · Space group: Fddd (#70)

Basic Information

Formula
Cs2HfSbS4
Alex-ID
agm004770165
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
630.12
ų
Cell a
7.1119
Å
Cell b
7.9502
Å
Cell c
12.9579
Å
α angle
82.95
°
β angle
74.07
°
γ angle
63.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfSbS4
Cs
4.00 · 25.0%
Hf
2.00 · 12.5%
Sb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2378
eV/atom
Formation energy
-1.3110
eV/atom
Corrected total energy
-85.5723
eV
Raw total energy
-80.2647
eV

Electronic Structure

Indirect band gap
0.0955
eV
Direct band gap
0.1055
eV
DOS at Fermi level
3.5144
Total magnetisation
2.0976
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs(HfS2)4 Cs2HfS3 CsSbS2 Sb

Computed at

2023-01-31 00:22:37.893094

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: agm004770165).

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 agm004770165
data_agm004770165
_cell_length_a     7.11192
_cell_length_b     7.95017
_cell_length_c     12.95792
_cell_angle_alpha  82.94948
_cell_angle_beta   74.07233
_cell_angle_gamma  63.43064
_cell_volume       630.12374
_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 0.18094 0.00000 0.63811 1.00000
  Cs2 Cs 0.81906 0.00000 0.36189 1.00000
  Cs3 Cs 0.56906 0.50000 0.86189 1.00000
  Cs4 Cs 0.93094 0.50000 0.13811 1.00000
  Hf1 Hf 0.75000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.25000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.23767 0.82561 0.11303 1.00000
  S2 S 0.17632 0.17439 0.88697 1.00000
  S3 S 0.93671 0.82561 0.88697 1.00000
  S4 S 0.64929 0.17439 0.11303 1.00000
  S5 S 0.51233 0.67439 0.38697 1.00000
  S6 S 0.57368 0.32561 0.61303 1.00000
  S7 S 0.81329 0.67439 0.61303 1.00000
  S8 S 0.10071 0.32561 0.38697 1.00000
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