Navigation

HEAS Data Platform · Materials Science Database

CsHfNb(O2F)2

Alexandria ALEX

Alex-ID: agm010870232 · Space group: Cc (#9)

Basic Information

Formula
CsHfNb(O2F)2
Alex-ID
agm010870232
Elements
5
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
319.58
ų
Cell a
7.5506
Å
Cell b
7.5506
Å
Cell c
7.6265
Å
α angle
61.45
°
β angle
61.45
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHfNb(O2F)2
Cs
2.00 · 11.1%
Hf
2.00 · 11.1%
Nb
2.00 · 11.1%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-3.4405
eV/atom
Corrected total energy
-149.0360
eV
Raw total energy
-143.4177
eV

Electronic Structure

Indirect band gap
3.5733
eV
Direct band gap
3.6165
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2E4_33_spg9

Decomposition

Cs2HfNb6O18 Cs2HfF6 HfO2

Computed at

2024-05-05 00:12:03.466447

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: agm010870232).

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 agm010870232
data_agm010870232
_cell_length_a     7.55055
_cell_length_b     7.55055
_cell_length_c     7.62651
_cell_angle_alpha  61.44799
_cell_angle_beta   61.44799
_cell_angle_gamma  90.35320
_cell_volume       319.58394
_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 0.41105 0.69846 0.68260 1.00000
  Cs2 Cs 0.69846 0.41105 0.18260 1.00000
  Hf1 Hf 0.48342 0.98775 0.02131 1.00000
  Hf2 Hf 0.98775 0.48342 0.52131 1.00000
  Nb1 Nb 0.99070 0.02069 0.00588 1.00000
  Nb2 Nb 0.02069 0.99070 0.50588 1.00000
  O1 O 0.69005 0.91963 0.11939 1.00000
  O2 O 0.04409 0.92252 0.76369 1.00000
  O3 O 0.91963 0.69005 0.61939 1.00000
  O4 O 0.00997 0.27827 0.41938 1.00000
  O5 O 0.04818 0.31095 0.77223 1.00000
  O6 O 0.92252 0.04409 0.26369 1.00000
  O7 O 0.27827 0.00997 0.91938 1.00000
  O8 O 0.31095 0.04818 0.27223 1.00000
  F1 F 0.66166 0.91643 0.76664 1.00000
  F2 F 0.65843 0.30767 0.76889 1.00000
  F3 F 0.91643 0.66166 0.26664 1.00000
  F4 F 0.30767 0.65843 0.26889 1.00000
Get direct link