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Cs3HfF7

Alexandria ALEX

Alex-ID: agm012804095 · Space group: Cm (#8)

Basic Information

Formula
Cs3HfF7
Alex-ID
agm012804095
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
257.47
ų
Cell a
6.4678
Å
Cell b
6.4678
Å
Cell c
7.4014
Å
α angle
66.75
°
β angle
113.25
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HfF7
Cs
3.00 · 27.3%
Hf
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-3.6153
eV/atom
Corrected total energy
-62.2350
eV
Raw total energy
-62.2350
eV

Electronic Structure

Indirect band gap
5.6803
eV
Direct band gap
5.6855
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0271
μB

Additional Information

Prototype ID

AB3C7_72_spg8

Decomposition

Cs2HfF6 CsF

Computed at

2025-01-02 09:52:33

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: agm012804095).

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 agm012804095
data_agm012804095
_cell_length_a     6.46777
_cell_length_b     6.46777
_cell_length_c     7.40141
_cell_angle_alpha  66.75063
_cell_angle_beta   113.24937
_cell_angle_gamma  90.59970
_cell_volume       257.46991
_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 0.23758 0.24074 0.49876 1.00000
  Cs2 Cs 0.49329 0.50671 0.99582 1.00000
  Cs3 Cs 0.75926 0.76242 0.49876 1.00000
  Hf1 Hf 0.95384 0.04616 0.96888 1.00000
  F1 F 0.11001 0.88999 0.84868 1.00000
  F2 F 0.08235 0.31623 0.80084 1.00000
  F3 F 0.27736 0.01822 0.20190 1.00000
  F4 F 0.68377 0.91765 0.80084 1.00000
  F5 F 0.67887 0.32113 0.76004 1.00000
  F6 F 0.98178 0.72264 0.20190 1.00000
  F7 F 0.86828 0.13172 0.17518 1.00000
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