CrNi3(IBr3)2
Alexandria ALEXAlex-ID: agm071376271 · Space group: P4_332 (#212)
Basic Information
Formula
CrNi3(IBr3)2
Alex-ID
agm071376271
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,250.19
ų
Cell a
10.7727
Å
Cell b
10.7727
Å
Cell c
10.7727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrNi3(IBr3)2
Cr
4.00 · 8.3%
Ni
12.00 · 25.0%
I
8.00 · 16.7%
Br
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0736
eV/atom
Formation energy
-0.3349
eV/atom
Corrected total energy
-176.5258
eV
Raw total energy
-176.5258
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
32.1305
Total magnetisation
31.8271
μB
Additional Information
Prototype ID
AB2C3D6_651_spg212
Decomposition
NiI2 NiBr2 CrBr3 Ni
Computed at
2024-09-09 22:50:06.380648
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: agm071376271).
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 agm071376271
data_agm071376271
_cell_length_a 10.77271
_cell_length_b 10.77271
_cell_length_c 10.77271
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1250.18637
_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
Cr1 Cr 0.12500 0.12500 0.12500 1.00000
Cr2 Cr 0.37500 0.87500 0.62500 1.00000
Cr3 Cr 0.87500 0.62500 0.37500 1.00000
Cr4 Cr 0.62500 0.37500 0.87500 1.00000
Ni1 Ni 0.12500 0.62858 0.62142 1.00000
Ni2 Ni 0.37500 0.37142 0.12142 1.00000
Ni3 Ni 0.87500 0.12858 0.87858 1.00000
Ni4 Ni 0.62500 0.87142 0.37858 1.00000
Ni5 Ni 0.62142 0.12500 0.62858 1.00000
Ni6 Ni 0.12142 0.37500 0.37142 1.00000
Ni7 Ni 0.87858 0.87500 0.12858 1.00000
Ni8 Ni 0.37858 0.62500 0.87142 1.00000
Ni9 Ni 0.62858 0.62142 0.12500 1.00000
Ni10 Ni 0.37142 0.12142 0.37500 1.00000
Ni11 Ni 0.12858 0.87858 0.87500 1.00000
Ni12 Ni 0.87142 0.37858 0.62500 1.00000
I1 I 0.36869 0.36869 0.36869 1.00000
I2 I 0.13131 0.63131 0.86869 1.00000
I3 I 0.63131 0.86869 0.13131 1.00000
I4 I 0.86869 0.13131 0.63131 1.00000
I5 I 0.61869 0.11869 0.38131 1.00000
I6 I 0.88131 0.88131 0.88131 1.00000
I7 I 0.11869 0.38131 0.61869 1.00000
I8 I 0.38131 0.61869 0.11869 1.00000
Br1 Br 0.62224 0.37860 0.10984 1.00000
Br2 Br 0.87776 0.62140 0.60984 1.00000
Br3 Br 0.37776 0.87860 0.39016 1.00000
Br4 Br 0.12224 0.12140 0.89016 1.00000
Br5 Br 0.10984 0.62224 0.37860 1.00000
Br6 Br 0.60984 0.87776 0.62140 1.00000
Br7 Br 0.39016 0.37776 0.87860 1.00000
Br8 Br 0.89016 0.12224 0.12140 1.00000
Br9 Br 0.37860 0.10984 0.62224 1.00000
Br10 Br 0.62140 0.60984 0.87776 1.00000
Br11 Br 0.87860 0.39016 0.37776 1.00000
Br12 Br 0.12140 0.89016 0.12224 1.00000
Br13 Br 0.62860 0.37224 0.64016 1.00000
Br14 Br 0.87140 0.62776 0.14016 1.00000
Br15 Br 0.12860 0.12776 0.35984 1.00000
Br16 Br 0.37140 0.87224 0.85984 1.00000
Br17 Br 0.87224 0.85984 0.37140 1.00000
Br18 Br 0.12776 0.35984 0.12860 1.00000
Br19 Br 0.62776 0.14016 0.87140 1.00000
Br20 Br 0.37224 0.64016 0.62860 1.00000
Br21 Br 0.35984 0.12860 0.12776 1.00000
Br22 Br 0.85984 0.37140 0.87224 1.00000
Br23 Br 0.64016 0.62860 0.37224 1.00000
Br24 Br 0.14016 0.87140 0.62776 1.00000
