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Cs5Hf2S4Br9

Alexandria ALEX

Alex-ID: agm009605484 · Space group: Immm (#71)

Basic Information

Formula
Cs5Hf2S4Br9
Alex-ID
agm009605484
Elements
4
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
752.93
ų
Cell a
11.0577
Å
Cell b
11.0577
Å
Cell c
11.2028
Å
α angle
59.58
°
β angle
120.42
°
γ angle
139.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Hf2S4Br9
Cs
5.00 · 25.0%
Hf
2.00 · 10.0%
S
4.00 · 20.0%
Br
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.6354
eV/atom
Corrected total energy
-88.4629
eV
Raw total energy
-85.8090
eV

Electronic Structure

Indirect band gap
1.8797
eV
Direct band gap
1.8867
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5D9_0_spg71

Decomposition

CsS6Br HfS3 Cs2HfBr6 CsBr

Computed at

2024-12-09 19:28:02

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: agm009605484).

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 agm009605484
data_agm009605484
_cell_length_a     11.05771
_cell_length_b     11.05771
_cell_length_c     11.20284
_cell_angle_alpha  59.58385
_cell_angle_beta   120.41615
_cell_angle_gamma  139.22255
_cell_volume       752.93032
_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 0.65720 0.34280 0.93179 1.00000
  Cs2 Cs 0.65729 0.34271 0.38262 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.34280 0.65720 0.06821 1.00000
  Cs5 Cs 0.34271 0.65729 0.61738 1.00000
  Hf1 Hf 0.09868 0.90132 0.59865 1.00000
  Hf2 Hf 0.90132 0.09868 0.40135 1.00000
  S1 S 0.21834 0.21835 0.59267 1.00000
  S2 S 0.21835 0.21834 0.40733 1.00000
  S3 S 0.78166 0.78165 0.40733 1.00000
  S4 S 0.78165 0.78166 0.59267 1.00000
  Br1 Br 0.95979 0.54780 0.70596 1.00000
  Br2 Br 0.86510 0.13490 0.61450 1.00000
  Br3 Br 0.13495 0.86505 0.88430 1.00000
  Br4 Br 0.45220 0.04021 0.70596 1.00000
  Br5 Br 0.54780 0.95979 0.29404 1.00000
  Br6 Br 0.86505 0.13495 0.11570 1.00000
  Br7 Br 0.04021 0.45220 0.29404 1.00000
  Br8 Br 0.50000 0.50000 0.00000 1.00000
  Br9 Br 0.13490 0.86510 0.38550 1.00000
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