KZr6MnCl14
Alexandria ALEXAlex-ID: agm003249869 · Space group: Cmce (#64)
Basic Information
Formula
KZr6MnCl14
Alex-ID
agm003249869
Elements
4
Sites
44
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,173.79
ų
Cell a
9.9678
Å
Cell b
9.9678
Å
Cell c
11.8724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KZr6MnCl14
K
2.00 · 4.5%
Zr
12.00 · 27.3%
Mn
2.00 · 4.5%
Cl
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0334
eV/atom
Corrected total energy
-247.6998
eV
Raw total energy
-247.6998
eV
Electronic Structure
Indirect band gap
1.1936
eV
Direct band gap
1.2108
eV
DOS at Fermi level
-0.0112
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D14_0_spg64
Decomposition
KZr6MnCl14
Computed at
2021-12-20 18:37:49.788194
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: agm003249869).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003249869
data_agm003249869
_cell_length_a 9.96783
_cell_length_b 9.96783
_cell_length_c 11.87244
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 95.69525
_cell_volume 1173.79377
_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
K1 K 0.50000 0.50000 0.00000 1.00000
K2 K 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.35218 0.35218 0.38645 1.00000
Zr2 Zr 0.64782 0.64782 0.61355 1.00000
Zr3 Zr 0.14782 0.14782 0.88645 1.00000
Zr4 Zr 0.85218 0.85218 0.11355 1.00000
Zr5 Zr 0.95343 0.19160 0.11892 1.00000
Zr6 Zr 0.04657 0.80840 0.88108 1.00000
Zr7 Zr 0.54657 0.30840 0.61892 1.00000
Zr8 Zr 0.69160 0.45343 0.38108 1.00000
Zr9 Zr 0.45343 0.69160 0.38108 1.00000
Zr10 Zr 0.30840 0.54657 0.61892 1.00000
Zr11 Zr 0.80840 0.04657 0.88108 1.00000
Zr12 Zr 0.19160 0.95343 0.11892 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.11694 0.35911 0.00553 1.00000
Cl2 Cl 0.88306 0.64089 0.99447 1.00000
Cl3 Cl 0.38306 0.14089 0.50553 1.00000
Cl4 Cl 0.85911 0.61694 0.49447 1.00000
Cl5 Cl 0.61694 0.85911 0.49447 1.00000
Cl6 Cl 0.14089 0.38306 0.50553 1.00000
Cl7 Cl 0.64089 0.88306 0.99447 1.00000
Cl8 Cl 0.35911 0.11694 0.00553 1.00000
Cl9 Cl 0.75148 0.24852 0.00000 1.00000
Cl10 Cl 0.24852 0.75148 0.00000 1.00000
Cl11 Cl 0.74852 0.25148 0.50000 1.00000
Cl12 Cl 0.25148 0.74852 0.50000 1.00000
Cl13 Cl 0.90001 0.40001 0.25000 1.00000
Cl14 Cl 0.09999 0.59999 0.75000 1.00000
Cl15 Cl 0.59999 0.09999 0.75000 1.00000
Cl16 Cl 0.40001 0.90001 0.25000 1.00000
Cl17 Cl 0.15570 0.15570 0.26083 1.00000
Cl18 Cl 0.84430 0.84430 0.73917 1.00000
Cl19 Cl 0.34430 0.34430 0.76083 1.00000
Cl20 Cl 0.65570 0.65570 0.23917 1.00000
Cl21 Cl 0.29861 0.53847 0.24657 1.00000
Cl22 Cl 0.70139 0.46153 0.75343 1.00000
Cl23 Cl 0.20139 0.96153 0.74657 1.00000
Cl24 Cl 0.03847 0.79861 0.25343 1.00000
Cl25 Cl 0.79861 0.03847 0.25343 1.00000
Cl26 Cl 0.96153 0.20139 0.74657 1.00000
Cl27 Cl 0.46153 0.70139 0.75343 1.00000
Cl28 Cl 0.53847 0.29861 0.24657 1.00000
