Mn3Ni(ICl3)2
Alexandria ALEXAlex-ID: agm071495079 · Space group: P4_332 (#212)
Basic Information
Formula
Mn3Ni(ICl3)2
Alex-ID
agm071495079
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,245.26
ų
Cell a
10.7585
Å
Cell b
10.7585
Å
Cell c
10.7585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ni(ICl3)2
Mn
12.00 · 25.0%
Ni
4.00 · 8.3%
I
8.00 · 16.7%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0758
eV/atom
Formation energy
-1.0540
eV/atom
Corrected total energy
-226.2562
eV
Raw total energy
-226.2562
eV
Electronic Structure
Indirect band gap
0.2759
eV
Direct band gap
0.2894
eV
DOS at Fermi level
6.3823
Total magnetisation
68.2691
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
NiI2 MnCl2
Computed at
2024-09-09 17:47:42.853094
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: agm071495079).
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 agm071495079
data_agm071495079
_cell_length_a 10.75854
_cell_length_b 10.75854
_cell_length_c 10.75854
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1245.26027
_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
Mn1 Mn 0.62500 0.13813 0.11187 1.00000
Mn2 Mn 0.87500 0.86187 0.61187 1.00000
Mn3 Mn 0.37500 0.63813 0.38813 1.00000
Mn4 Mn 0.12500 0.36187 0.88813 1.00000
Mn5 Mn 0.11187 0.62500 0.13813 1.00000
Mn6 Mn 0.61187 0.87500 0.86187 1.00000
Mn7 Mn 0.38813 0.37500 0.63813 1.00000
Mn8 Mn 0.88813 0.12500 0.36187 1.00000
Mn9 Mn 0.13813 0.11187 0.62500 1.00000
Mn10 Mn 0.86187 0.61187 0.87500 1.00000
Mn11 Mn 0.63813 0.38813 0.37500 1.00000
Mn12 Mn 0.36187 0.88813 0.12500 1.00000
Ni1 Ni 0.62500 0.62500 0.62500 1.00000
Ni2 Ni 0.87500 0.37500 0.12500 1.00000
Ni3 Ni 0.37500 0.12500 0.87500 1.00000
Ni4 Ni 0.12500 0.87500 0.37500 1.00000
I1 I 0.87857 0.87857 0.87857 1.00000
I2 I 0.62143 0.12143 0.37857 1.00000
I3 I 0.12143 0.37857 0.62143 1.00000
I4 I 0.37857 0.62143 0.12143 1.00000
I5 I 0.12857 0.62857 0.87143 1.00000
I6 I 0.37143 0.37143 0.37143 1.00000
I7 I 0.62857 0.87143 0.12857 1.00000
I8 I 0.87143 0.12857 0.62857 1.00000
Cl1 Cl 0.11842 0.87773 0.60037 1.00000
Cl2 Cl 0.38158 0.12227 0.10037 1.00000
Cl3 Cl 0.88158 0.37773 0.89963 1.00000
Cl4 Cl 0.61842 0.62227 0.39963 1.00000
Cl5 Cl 0.60037 0.11842 0.87773 1.00000
Cl6 Cl 0.10037 0.38158 0.12227 1.00000
Cl7 Cl 0.89963 0.88158 0.37773 1.00000
Cl8 Cl 0.39963 0.61842 0.62227 1.00000
Cl9 Cl 0.87773 0.60037 0.11842 1.00000
Cl10 Cl 0.12227 0.10037 0.38158 1.00000
Cl11 Cl 0.37773 0.89963 0.88158 1.00000
Cl12 Cl 0.62227 0.39963 0.61842 1.00000
Cl13 Cl 0.12773 0.86842 0.14963 1.00000
Cl14 Cl 0.37227 0.13158 0.64963 1.00000
Cl15 Cl 0.62773 0.63158 0.85037 1.00000
Cl16 Cl 0.87227 0.36842 0.35037 1.00000
Cl17 Cl 0.36842 0.35037 0.87227 1.00000
Cl18 Cl 0.63158 0.85037 0.62773 1.00000
Cl19 Cl 0.13158 0.64963 0.37227 1.00000
Cl20 Cl 0.86842 0.14963 0.12773 1.00000
Cl21 Cl 0.85037 0.62773 0.63158 1.00000
Cl22 Cl 0.35037 0.87227 0.36842 1.00000
Cl23 Cl 0.14963 0.12773 0.86842 1.00000
Cl24 Cl 0.64963 0.37227 0.13158 1.00000
