Mn3NiBr8
Alexandria ALEXAlex-ID: agm071497763 · Space group: P4_332 (#212)
Basic Information
Formula
Mn3NiBr8
Alex-ID
agm071497763
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,309.96
ų
Cell a
10.9417
Å
Cell b
10.9417
Å
Cell c
10.9417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn3NiBr8
Mn
12.00 · 25.0%
Ni
4.00 · 8.3%
Br
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0190
eV/atom
Formation energy
-0.6558
eV/atom
Corrected total energy
-218.1811
eV
Raw total energy
-218.1811
eV
Electronic Structure
Indirect band gap
0.6960
eV
Direct band gap
0.7005
eV
DOS at Fermi level
-1.9853
Total magnetisation
68.0004
μB
Additional Information
Prototype ID
AB3C8_21_spg212
Decomposition
NiBr2 MnBr2
Computed at
2024-09-10 07:17:48.180912
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: agm071497763).
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 agm071497763
data_agm071497763
_cell_length_a 10.94173
_cell_length_b 10.94173
_cell_length_c 10.94173
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1309.95838
_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 0.12859 0.12141 1.00000
Mn2 Mn 0.87500 0.87141 0.62141 1.00000
Mn3 Mn 0.37500 0.62859 0.37859 1.00000
Mn4 Mn 0.12500 0.37141 0.87859 1.00000
Mn5 Mn 0.12141 0.62500 0.12859 1.00000
Mn6 Mn 0.62141 0.87500 0.87141 1.00000
Mn7 Mn 0.37859 0.37500 0.62859 1.00000
Mn8 Mn 0.87859 0.12500 0.37141 1.00000
Mn9 Mn 0.12859 0.12141 0.62500 1.00000
Mn10 Mn 0.87141 0.62141 0.87500 1.00000
Mn11 Mn 0.62859 0.37859 0.37500 1.00000
Mn12 Mn 0.37141 0.87859 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
Br1 Br 0.12141 0.87516 0.61072 1.00000
Br2 Br 0.37859 0.12484 0.11072 1.00000
Br3 Br 0.87859 0.37516 0.88928 1.00000
Br4 Br 0.62141 0.62484 0.38928 1.00000
Br5 Br 0.61072 0.12141 0.87516 1.00000
Br6 Br 0.11072 0.37859 0.12484 1.00000
Br7 Br 0.88928 0.87859 0.37516 1.00000
Br8 Br 0.38928 0.62141 0.62484 1.00000
Br9 Br 0.87516 0.61072 0.12141 1.00000
Br10 Br 0.12484 0.11072 0.37859 1.00000
Br11 Br 0.37516 0.88928 0.87859 1.00000
Br12 Br 0.62484 0.38928 0.62141 1.00000
Br13 Br 0.12516 0.87141 0.13928 1.00000
Br14 Br 0.37484 0.12859 0.63928 1.00000
Br15 Br 0.62516 0.62859 0.86072 1.00000
Br16 Br 0.87484 0.37141 0.36072 1.00000
Br17 Br 0.37141 0.36072 0.87484 1.00000
Br18 Br 0.62859 0.86072 0.62516 1.00000
Br19 Br 0.12859 0.63928 0.37484 1.00000
Br20 Br 0.87141 0.13928 0.12516 1.00000
Br21 Br 0.86072 0.62516 0.62859 1.00000
Br22 Br 0.36072 0.87484 0.37141 1.00000
Br23 Br 0.13928 0.12516 0.87141 1.00000
Br24 Br 0.63928 0.37484 0.12859 1.00000
Br25 Br 0.86890 0.86890 0.86890 1.00000
Br26 Br 0.63110 0.13110 0.36890 1.00000
Br27 Br 0.13110 0.36890 0.63110 1.00000
Br28 Br 0.36890 0.63110 0.13110 1.00000
Br29 Br 0.11890 0.61890 0.88110 1.00000
Br30 Br 0.38110 0.38110 0.38110 1.00000
Br31 Br 0.61890 0.88110 0.11890 1.00000
Br32 Br 0.88110 0.11890 0.61890 1.00000
