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CsHfCl5

Alexandria ALEX

Alex-ID: agm005755743 · Space group: Immm (#71)

Basic Information

Formula
CsHfCl5
Alex-ID
agm005755743
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
504.01
ų
Cell a
7.8750
Å
Cell b
7.8750
Å
Cell c
10.7084
Å
α angle
85.88
°
β angle
115.18
°
γ angle
121.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHfCl5
Cs
2.00 · 14.3%
Hf
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-2.3295
eV/atom
Corrected total energy
-66.7706
eV
Raw total energy
-66.7706
eV

Electronic Structure

Indirect band gap
3.4672
eV
Direct band gap
3.4833
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_422_spg15

Decomposition

CsHf2Cl9 Cs2HfCl6

Computed at

2023-07-13 23:16:44.986622

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: agm005755743).

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 agm005755743
data_agm005755743
_cell_length_a     7.87500
_cell_length_b     7.87500
_cell_length_c     10.70845
_cell_angle_alpha  85.87747
_cell_angle_beta   115.18146
_cell_angle_gamma  121.27712
_cell_volume       504.01311
_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 0.74969 0.49969 0.25000 1.00000
  Cs2 Cs 0.25031 0.50031 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.71313 0.91219 0.06930 1.00000
  Cl2 Cl 0.20574 0.90638 0.56339 1.00000
  Cl3 Cl 0.65710 0.35616 0.56930 1.00000
  Cl4 Cl 0.25576 0.00576 0.25000 1.00000
  Cl5 Cl 0.84299 0.64235 0.93661 1.00000
  Cl6 Cl 0.15701 0.35765 0.06339 1.00000
  Cl7 Cl 0.74424 0.99424 0.75000 1.00000
  Cl8 Cl 0.34290 0.64384 0.43070 1.00000
  Cl9 Cl 0.79426 0.09362 0.43661 1.00000
  Cl10 Cl 0.28687 0.08781 0.93070 1.00000
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