ZrMn2Cl9
Alexandria ALEXAlex-ID: agm071369942 · Space group: P4_332 (#212)
Basic Information
Formula
ZrMn2Cl9
Alex-ID
agm071369942
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,493.69
ų
Cell a
11.4311
Å
Cell b
11.4311
Å
Cell c
11.4311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZrMn2Cl9
Zr
4.00 · 8.3%
Mn
8.00 · 16.7%
Cl
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0489
eV/atom
Formation energy
-1.7271
eV/atom
Corrected total energy
-235.5890
eV
Raw total energy
-235.5890
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2096
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
MnCl3 MnCl2 ZrCl4
Computed at
2024-09-09 20:29:07.451879
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: agm071369942).
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 agm071369942
data_agm071369942
_cell_length_a 11.43106
_cell_length_b 11.43106
_cell_length_c 11.43106
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1493.68544
_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
Zr1 Zr 0.62500 0.62500 0.62500 1.00000
Zr2 Zr 0.87500 0.37500 0.12500 1.00000
Zr3 Zr 0.37500 0.12500 0.87500 1.00000
Zr4 Zr 0.12500 0.87500 0.37500 1.00000
Mn1 Mn 0.45964 0.45964 0.45964 1.00000
Mn2 Mn 0.04036 0.54036 0.95964 1.00000
Mn3 Mn 0.54036 0.95964 0.04036 1.00000
Mn4 Mn 0.95964 0.04036 0.54036 1.00000
Mn5 Mn 0.70964 0.20964 0.29036 1.00000
Mn6 Mn 0.79036 0.79036 0.79036 1.00000
Mn7 Mn 0.20964 0.29036 0.70964 1.00000
Mn8 Mn 0.29036 0.70964 0.20964 1.00000
Cl1 Cl 0.12500 0.46828 0.78172 1.00000
Cl2 Cl 0.37500 0.53172 0.28172 1.00000
Cl3 Cl 0.87500 0.96828 0.71828 1.00000
Cl4 Cl 0.62500 0.03172 0.21828 1.00000
Cl5 Cl 0.78172 0.12500 0.46828 1.00000
Cl6 Cl 0.28172 0.37500 0.53172 1.00000
Cl7 Cl 0.71828 0.87500 0.96828 1.00000
Cl8 Cl 0.21828 0.62500 0.03172 1.00000
Cl9 Cl 0.46828 0.78172 0.12500 1.00000
Cl10 Cl 0.53172 0.28172 0.37500 1.00000
Cl11 Cl 0.96828 0.71828 0.87500 1.00000
Cl12 Cl 0.03172 0.21828 0.62500 1.00000
Cl13 Cl 0.88256 0.15992 0.15624 1.00000
Cl14 Cl 0.61744 0.84008 0.65624 1.00000
Cl15 Cl 0.11744 0.65992 0.34376 1.00000
Cl16 Cl 0.38256 0.34008 0.84376 1.00000
Cl17 Cl 0.15624 0.88256 0.15992 1.00000
Cl18 Cl 0.65624 0.61744 0.84008 1.00000
Cl19 Cl 0.34376 0.11744 0.65992 1.00000
Cl20 Cl 0.84376 0.38256 0.34008 1.00000
Cl21 Cl 0.15992 0.15624 0.88256 1.00000
Cl22 Cl 0.84008 0.65624 0.61744 1.00000
Cl23 Cl 0.65992 0.34376 0.11744 1.00000
Cl24 Cl 0.34008 0.84376 0.38256 1.00000
Cl25 Cl 0.40992 0.63256 0.59376 1.00000
Cl26 Cl 0.09008 0.36744 0.09376 1.00000
Cl27 Cl 0.90992 0.86744 0.40624 1.00000
Cl28 Cl 0.59008 0.13256 0.90624 1.00000
Cl29 Cl 0.13256 0.90624 0.59008 1.00000
Cl30 Cl 0.86744 0.40624 0.90992 1.00000
Cl31 Cl 0.36744 0.09376 0.09008 1.00000
Cl32 Cl 0.63256 0.59376 0.40992 1.00000
Cl33 Cl 0.40624 0.90992 0.86744 1.00000
Cl34 Cl 0.90624 0.59008 0.13256 1.00000
Cl35 Cl 0.59376 0.40992 0.63256 1.00000
Cl36 Cl 0.09376 0.09008 0.36744 1.00000
