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Cs2ZrCCl6

Alexandria ALEX

Alex-ID: agm004472092 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2ZrCCl6
Alex-ID
agm004472092
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
327.70
ų
Cell a
7.5045
Å
Cell b
7.5045
Å
Cell c
7.8751
Å
α angle
61.54
°
β angle
61.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrCCl6
Cs
2.00 · 20.0%
C
1.00 · 10.0%
Zr
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7850
eV/atom
Formation energy
-1.3657
eV/atom
Corrected total energy
-40.6654
eV
Raw total energy
-40.6654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2937
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs2ZrCl6 C

Computed at

2017-09-10 01:25:05

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: agm004472092).

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 agm004472092
data_agm004472092
_cell_length_a     7.50452
_cell_length_b     7.50452
_cell_length_c     7.87514
_cell_angle_alpha  61.54498
_cell_angle_beta   61.54498
_cell_angle_gamma  90.00000
_cell_volume       327.70431
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21476 0.21476 0.57049 1.00000
  Cl2 Cl 0.78524 0.78524 0.42951 1.00000
  Cl3 Cl 0.23511 0.23511 0.00000 1.00000
  Cl4 Cl 0.76489 0.76489 0.00000 1.00000
  Cl5 Cl 0.76489 0.23511 0.00000 1.00000
  Cl6 Cl 0.23511 0.76489 0.00000 1.00000
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