Mn2Nb(I2Cl)3
Alexandria ALEXAlex-ID: agm071548740 · Space group: P4_332 (#212)
Basic Information
Formula
Mn2Nb(I2Cl)3
Alex-ID
agm071548740
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,734.14
ų
Cell a
12.0142
Å
Cell b
12.0142
Å
Cell c
12.0142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn2Nb(I2Cl)3
Mn
8.00 · 16.7%
Nb
4.00 · 8.3%
I
24.00 · 50.0%
Cl
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0859
eV/atom
Formation energy
-0.7323
eV/atom
Corrected total energy
-201.0366
eV
Raw total energy
-201.0366
eV
Electronic Structure
Indirect band gap
0.2959
eV
Direct band gap
0.2959
eV
DOS at Fermi level
3.8536
Total magnetisation
40.2648
μB
Additional Information
Prototype ID
AB2C3D6_656_spg212
Decomposition
NbCl5 NbI5 MnI2
Computed at
2024-09-09 13:34:16.887881
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: agm071548740).
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 agm071548740
data_agm071548740
_cell_length_a 12.01421
_cell_length_b 12.01421
_cell_length_c 12.01421
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1734.14457
_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 0.94662 0.94662 0.94662 1.00000
Mn2 Mn 0.55338 0.05338 0.44662 1.00000
Mn3 Mn 0.05338 0.44662 0.55338 1.00000
Mn4 Mn 0.44662 0.55338 0.05338 1.00000
Mn5 Mn 0.19662 0.69662 0.80338 1.00000
Mn6 Mn 0.30338 0.30338 0.30338 1.00000
Mn7 Mn 0.69662 0.80338 0.19662 1.00000
Mn8 Mn 0.80338 0.19662 0.69662 1.00000
Nb1 Nb 0.12500 0.12500 0.12500 1.00000
Nb2 Nb 0.37500 0.87500 0.62500 1.00000
Nb3 Nb 0.87500 0.62500 0.37500 1.00000
Nb4 Nb 0.62500 0.37500 0.87500 1.00000
I1 I 0.37966 0.64409 0.63265 1.00000
I2 I 0.12034 0.35591 0.13265 1.00000
I3 I 0.62034 0.14409 0.86735 1.00000
I4 I 0.87966 0.85591 0.36735 1.00000
I5 I 0.63265 0.37966 0.64409 1.00000
I6 I 0.13265 0.12034 0.35591 1.00000
I7 I 0.86735 0.62034 0.14409 1.00000
I8 I 0.36735 0.87966 0.85591 1.00000
I9 I 0.64409 0.63265 0.37966 1.00000
I10 I 0.35591 0.13265 0.12034 1.00000
I11 I 0.14409 0.86735 0.62034 1.00000
I12 I 0.85591 0.36735 0.87966 1.00000
I13 I 0.89409 0.12966 0.11735 1.00000
I14 I 0.60591 0.87034 0.61735 1.00000
I15 I 0.39409 0.37034 0.88265 1.00000
I16 I 0.10591 0.62966 0.38265 1.00000
I17 I 0.62966 0.38265 0.10591 1.00000
I18 I 0.37034 0.88265 0.39409 1.00000
I19 I 0.87034 0.61735 0.60591 1.00000
I20 I 0.12966 0.11735 0.89409 1.00000
I21 I 0.88265 0.39409 0.37034 1.00000
I22 I 0.38265 0.10591 0.62966 1.00000
I23 I 0.11735 0.89409 0.12966 1.00000
I24 I 0.61735 0.60591 0.87034 1.00000
Cl1 Cl 0.62500 0.97973 0.27027 1.00000
Cl2 Cl 0.87500 0.02027 0.77027 1.00000
Cl3 Cl 0.37500 0.47973 0.22973 1.00000
Cl4 Cl 0.12500 0.52027 0.72973 1.00000
Cl5 Cl 0.27027 0.62500 0.97973 1.00000
Cl6 Cl 0.77027 0.87500 0.02027 1.00000
Cl7 Cl 0.22973 0.37500 0.47973 1.00000
Cl8 Cl 0.72973 0.12500 0.52027 1.00000
Cl9 Cl 0.97973 0.27027 0.62500 1.00000
Cl10 Cl 0.02027 0.77027 0.87500 1.00000
Cl11 Cl 0.47973 0.22973 0.37500 1.00000
Cl12 Cl 0.52027 0.72973 0.12500 1.00000
