Navigation

HEAS Data Platform · Materials Science Database

Cs2HfF

Alexandria ALEX

Alex-ID: agm005496465 · Space group: I-42d (#122)

Basic Information

Formula
Cs2HfF
Alex-ID
agm005496465
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
381.19
ų
Cell a
7.9567
Å
Cell b
7.9567
Å
Cell c
7.9567
Å
α angle
114.00
°
β angle
114.00
°
γ angle
100.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfF
Cs
4.00 · 50.0%
Hf
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2681
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-27.5301
eV
Raw total energy
-27.5301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
6.7932
Total magnetisation
6.0035
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

Cs Hf CsF

Computed at

2023-03-18 22:55:13.704038

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: agm005496465).

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 agm005496465
data_agm005496465
_cell_length_a     7.95674
_cell_length_b     7.95674
_cell_length_c     7.95674
_cell_angle_alpha  113.99889
_cell_angle_beta   113.99889
_cell_angle_gamma  100.75221
_cell_volume       381.19093
_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 0.37500 0.76034 0.88534 1.00000
  Cs2 Cs 0.87500 0.48966 0.11466 1.00000
  Cs3 Cs 0.23966 0.12500 0.61466 1.00000
  Cs4 Cs 0.51034 0.62500 0.38534 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
Get direct link