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Cs2HfCl

Alexandria ALEX

Alex-ID: agm005493225 · Space group: I-42d (#122)

Basic Information

Formula
Cs2HfCl
Alex-ID
agm005493225
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
439.66
ų
Cell a
8.3190
Å
Cell b
8.3190
Å
Cell c
8.3190
Å
α angle
106.61
°
β angle
106.61
°
γ angle
115.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfCl
Cs
4.00 · 50.0%
Hf
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3717
eV/atom
Formation energy
0.2410
eV/atom
Corrected total energy
-23.9124
eV
Raw total energy
-23.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
11.6733
Total magnetisation
6.0021
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Cs Hf CsCl

Computed at

2023-03-20 09:34:30.261788

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: agm005493225).

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 agm005493225
data_agm005493225
_cell_length_a     8.31905
_cell_length_b     8.31905
_cell_length_c     8.31905
_cell_angle_alpha  106.61158
_cell_angle_beta   106.61158
_cell_angle_gamma  115.35565
_cell_volume       439.65698
_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 0.81391 0.37500 0.93891 1.00000
  Cs2 Cs 0.43609 0.87500 0.06109 1.00000
  Cs3 Cs 0.12500 0.18609 0.56109 1.00000
  Cs4 Cs 0.62500 0.56391 0.43891 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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