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Cs2HfIBr5

Alexandria ALEX

Alex-ID: agm005167804 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Cs2HfIBr5
Alex-ID
agm005167804
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
365.65
ų
Cell a
8.0226
Å
Cell b
8.0226
Å
Cell c
8.0226
Å
α angle
90.17
°
β angle
119.90
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfIBr5
Cs
2.00 · 22.2%
Hf
1.00 · 11.1%
I
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.6037
eV/atom
Corrected total energy
-36.0144
eV
Raw total energy
-36.0144
eV

Electronic Structure

Indirect band gap
2.7904
eV
Direct band gap
2.8269
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs2HfBr6 Cs2HfI6

Computed at

2023-01-21 05:00:16.388642

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: agm005167804).

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 agm005167804
data_agm005167804
_cell_length_a     8.02262
_cell_length_b     8.02262
_cell_length_c     8.02262
_cell_angle_alpha  90.16676
_cell_angle_beta   119.90377
_cell_angle_gamma  119.90377
_cell_volume       365.64737
_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 0.50000 0.25220 0.75220 1.00000
  Cs2 Cs 0.50000 0.75220 0.25220 1.00000
  Hf1 Hf 0.00000 0.00481 0.00481 1.00000
  I1 I 1.00000 0.74946 0.74946 1.00000
  Br1 Br 0.46203 0.23237 0.23237 1.00000
  Br2 Br 0.53797 0.77034 0.77034 1.00000
  Br3 Br 0.00000 0.77034 0.23237 1.00000
  Br4 Br 0.00000 0.23237 0.77034 1.00000
  Br5 Br 1.00000 0.23596 0.23596 1.00000
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