CsZr6CrCl14
Alexandria ALEXAlex-ID: agm022309734 · Space group: Cmce (#64)
Basic Information
Formula
CsZr6CrCl14
Alex-ID
agm022309734
Elements
4
Sites
44
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,208.05
ų
Cell a
9.9894
Å
Cell b
9.9894
Å
Cell c
12.1874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsZr6CrCl14
Cs
2.00 · 4.5%
Zr
12.00 · 27.3%
Cr
2.00 · 4.5%
Cl
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0425
eV/atom
Formation energy
-1.9780
eV/atom
Corrected total energy
-245.6762
eV
Raw total energy
-245.6762
eV
Electronic Structure
Indirect band gap
0.0476
eV
Direct band gap
0.0712
eV
DOS at Fermi level
15.8392
Total magnetisation
1.1628
μB
Additional Information
Prototype ID
ABC6D14_0_spg64
Decomposition
ZrCl2 Cs2ZrCl6 Cr
Computed at
2024-12-10 17:17:52
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: agm022309734).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm022309734
data_agm022309734
_cell_length_a 9.98936
_cell_length_b 9.98936
_cell_length_c 12.18739
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 96.61559
_cell_volume 1208.04837
_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 0.50000 0.50000 0.00000 1.00000
Cs2 Cs 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.35495 0.35495 0.39067 1.00000
Zr2 Zr 0.64505 0.64505 0.60933 1.00000
Zr3 Zr 0.14505 0.14505 0.89067 1.00000
Zr4 Zr 0.85495 0.85495 0.10933 1.00000
Zr5 Zr 0.19567 0.95442 0.11841 1.00000
Zr6 Zr 0.80433 0.04558 0.88159 1.00000
Zr7 Zr 0.30433 0.54558 0.61841 1.00000
Zr8 Zr 0.45442 0.69567 0.38159 1.00000
Zr9 Zr 0.69567 0.45442 0.38159 1.00000
Zr10 Zr 0.54558 0.30433 0.61841 1.00000
Zr11 Zr 0.04558 0.80433 0.88159 1.00000
Zr12 Zr 0.95442 0.19567 0.11841 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.36002 0.11792 0.00483 1.00000
Cl2 Cl 0.63998 0.88208 0.99517 1.00000
Cl3 Cl 0.13998 0.38208 0.50483 1.00000
Cl4 Cl 0.61792 0.86002 0.49517 1.00000
Cl5 Cl 0.86002 0.61792 0.49517 1.00000
Cl6 Cl 0.38208 0.13998 0.50483 1.00000
Cl7 Cl 0.88208 0.63998 0.99517 1.00000
Cl8 Cl 0.11792 0.36002 0.00483 1.00000
Cl9 Cl 0.24766 0.75234 0.00000 1.00000
Cl10 Cl 0.75234 0.24766 0.00000 1.00000
Cl11 Cl 0.25234 0.74766 0.50000 1.00000
Cl12 Cl 0.74766 0.25234 0.50000 1.00000
Cl13 Cl 0.40028 0.90028 0.25000 1.00000
Cl14 Cl 0.59972 0.09972 0.75000 1.00000
Cl15 Cl 0.09972 0.59972 0.75000 1.00000
Cl16 Cl 0.90028 0.40028 0.25000 1.00000
Cl17 Cl 0.16114 0.16114 0.25253 1.00000
Cl18 Cl 0.83886 0.83886 0.74747 1.00000
Cl19 Cl 0.33886 0.33886 0.75253 1.00000
Cl20 Cl 0.66114 0.66114 0.24747 1.00000
Cl21 Cl 0.53986 0.29824 0.25449 1.00000
Cl22 Cl 0.46014 0.70176 0.74551 1.00000
Cl23 Cl 0.96014 0.20176 0.75449 1.00000
Cl24 Cl 0.79824 0.03986 0.24551 1.00000
Cl25 Cl 0.03986 0.79824 0.24551 1.00000
Cl26 Cl 0.20176 0.96014 0.75449 1.00000
Cl27 Cl 0.70176 0.46014 0.74551 1.00000
Cl28 Cl 0.29824 0.53986 0.25449 1.00000
