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CsHfBr5

Alexandria ALEX

Alex-ID: agm005753259 · Space group: C2/c (#15)

Basic Information

Formula
CsHfBr5
Alex-ID
agm005753259
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
582.23
ų
Cell a
8.2899
Å
Cell b
8.2899
Å
Cell c
11.2986
Å
α angle
85.26
°
β angle
114.82
°
γ angle
122.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHfBr5
Cs
2.00 · 14.3%
Hf
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.5113
eV/atom
Corrected total energy
-59.5061
eV
Raw total energy
-59.5061
eV

Electronic Structure

Indirect band gap
2.6705
eV
Direct band gap
2.6881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

CsHf2Br9 Cs2HfBr6

Computed at

2023-07-13 20:43:45.371861

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: agm005753259).

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 agm005753259
data_agm005753259
_cell_length_a     8.28988
_cell_length_b     8.28988
_cell_length_c     11.29861
_cell_angle_alpha  85.25819
_cell_angle_beta   114.81898
_cell_angle_gamma  122.72249
_cell_volume       582.22983
_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 0.75203 0.50203 0.25000 1.00000
  Cs2 Cs 0.24797 0.49797 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.71178 0.90897 0.07575 1.00000
  Br2 Br 0.19250 0.89954 0.55901 1.00000
  Br3 Br 0.66678 0.36398 0.57575 1.00000
  Br4 Br 0.27051 0.02051 0.25000 1.00000
  Br5 Br 0.84053 0.63349 0.94099 1.00000
  Br6 Br 0.15947 0.36651 0.05901 1.00000
  Br7 Br 0.72949 0.97949 0.75000 1.00000
  Br8 Br 0.33322 0.63602 0.42425 1.00000
  Br9 Br 0.80750 0.10046 0.44099 1.00000
  Br10 Br 0.28822 0.09103 0.92425 1.00000
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