Ni2I3Br
Alexandria ALEXAlex-ID: agm071476973 · Space group: P4_332 (#212)
Basic Information
Formula
Ni2I3Br
Alex-ID
agm071476973
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,379.70
ų
Cell a
11.1325
Å
Cell b
11.1325
Å
Cell c
11.1325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ni2I3Br
Ni
16.00 · 33.3%
I
24.00 · 50.0%
Br
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0212
eV/atom
Formation energy
-0.1261
eV/atom
Corrected total energy
-149.1794
eV
Raw total energy
-149.1794
eV
Electronic Structure
Indirect band gap
0.1958
eV
Direct band gap
0.2355
eV
DOS at Fermi level
7.8100
Total magnetisation
32.3086
μB
Additional Information
Prototype ID
AB2C3_6013_spg212
Decomposition
NiI2 NiBr2
Computed at
2024-09-10 09:14:57.557501
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: agm071476973).
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 agm071476973
data_agm071476973
_cell_length_a 11.13255
_cell_length_b 11.13255
_cell_length_c 11.13255
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1379.69733
_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
Ni1 Ni 0.62500 0.12235 0.12765 1.00000
Ni2 Ni 0.87500 0.87765 0.62765 1.00000
Ni3 Ni 0.37500 0.62235 0.37235 1.00000
Ni4 Ni 0.12500 0.37765 0.87235 1.00000
Ni5 Ni 0.12765 0.62500 0.12235 1.00000
Ni6 Ni 0.62765 0.87500 0.87765 1.00000
Ni7 Ni 0.37235 0.37500 0.62235 1.00000
Ni8 Ni 0.87235 0.12500 0.37765 1.00000
Ni9 Ni 0.12235 0.12765 0.62500 1.00000
Ni10 Ni 0.87765 0.62765 0.87500 1.00000
Ni11 Ni 0.62235 0.37235 0.37500 1.00000
Ni12 Ni 0.37765 0.87235 0.12500 1.00000
Ni13 Ni 0.62500 0.62500 0.62500 1.00000
Ni14 Ni 0.87500 0.37500 0.12500 1.00000
Ni15 Ni 0.37500 0.12500 0.87500 1.00000
Ni16 Ni 0.12500 0.87500 0.37500 1.00000
I1 I 0.11756 0.88310 0.62070 1.00000
I2 I 0.38244 0.11690 0.12070 1.00000
I3 I 0.88244 0.38310 0.87930 1.00000
I4 I 0.61756 0.61690 0.37930 1.00000
I5 I 0.62070 0.11756 0.88310 1.00000
I6 I 0.12070 0.38244 0.11690 1.00000
I7 I 0.87930 0.88244 0.38310 1.00000
I8 I 0.37930 0.61756 0.61690 1.00000
I9 I 0.88310 0.62070 0.11756 1.00000
I10 I 0.11690 0.12070 0.38244 1.00000
I11 I 0.38310 0.87930 0.88244 1.00000
I12 I 0.61690 0.37930 0.61756 1.00000
I13 I 0.13310 0.86756 0.12930 1.00000
I14 I 0.36690 0.13244 0.62930 1.00000
I15 I 0.63310 0.63244 0.87070 1.00000
I16 I 0.86690 0.36756 0.37070 1.00000
I17 I 0.36756 0.37070 0.86690 1.00000
I18 I 0.63244 0.87070 0.63310 1.00000
I19 I 0.13244 0.62930 0.36690 1.00000
I20 I 0.86756 0.12930 0.13310 1.00000
I21 I 0.87070 0.63310 0.63244 1.00000
I22 I 0.37070 0.86690 0.36756 1.00000
I23 I 0.12930 0.13310 0.86756 1.00000
I24 I 0.62930 0.36690 0.13244 1.00000
Br1 Br 0.86315 0.86315 0.86315 1.00000
Br2 Br 0.63685 0.13685 0.36315 1.00000
Br3 Br 0.13685 0.36315 0.63685 1.00000
Br4 Br 0.36315 0.63685 0.13685 1.00000
Br5 Br 0.11315 0.61315 0.88685 1.00000
Br6 Br 0.38685 0.38685 0.38685 1.00000
Br7 Br 0.61315 0.88685 0.11315 1.00000
Br8 Br 0.88685 0.11315 0.61315 1.00000
