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Cs2HfBr6

Alexandria ALEX

Alex-ID: agm002201621 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2HfBr6
Alex-ID
agm002201621
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
347.28
ų
Cell a
6.6281
Å
Cell b
7.7782
Å
Cell c
7.7781
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfBr6
Cs
2.00 · 22.2%
Hf
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.6577
eV/atom
Corrected total energy
-36.6227
eV
Raw total energy
-36.6227
eV

Electronic Structure

Indirect band gap
3.2965
eV
Direct band gap
3.3142
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

Cs2HfBr6

Computed at

2018-07-06 12:13:28

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: agm002201621).

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 agm002201621
data_agm002201621
_cell_length_a     6.62815
_cell_length_b     7.77820
_cell_length_c     7.77813
_cell_angle_alpha  59.99996
_cell_angle_beta   90.00303
_cell_angle_gamma  89.99947
_cell_volume       347.27793
_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 0.75387 0.66667 0.66665 1.00000
  Cs2 Cs 0.24613 0.33333 0.33335 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.22658 0.83986 0.32029 1.00000
  Br2 Br 0.22656 0.32028 0.83987 1.00000
  Br3 Br 0.22650 0.83986 0.83987 1.00000
  Br4 Br 0.77342 0.16014 0.67971 1.00000
  Br5 Br 0.77344 0.67972 0.16013 1.00000
  Br6 Br 0.77350 0.16014 0.16013 1.00000
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