CsHf(NbI3)6
Alexandria ALEXAlex-ID: agm022360481 · Space group: C2/c (#15)
Basic Information
Formula
CsHf(NbI3)6
Alex-ID
agm022360481
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
2,077.09
ų
Cell a
10.9763
Å
Cell b
10.9763
Å
Cell c
20.4423
Å
α angle
89.47
°
β angle
90.53
°
γ angle
57.51
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsHf(NbI3)6
Cs
2.00 · 3.8%
Hf
2.00 · 3.8%
Nb
12.00 · 23.1%
I
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0340
eV/atom
Formation energy
-0.6329
eV/atom
Corrected total energy
-231.1739
eV
Raw total energy
-231.1739
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2071
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC6D18_2_spg163
Decomposition
Cs2HfI6 Nb3I7 HfI4 Nb
Computed at
2025-02-01 02:29:22
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: agm022360481).
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 agm022360481
data_agm022360481
_cell_length_a 10.97635
_cell_length_b 10.97635
_cell_length_c 20.44228
_cell_angle_alpha 89.46817
_cell_angle_beta 90.53183
_cell_angle_gamma 57.51289
_cell_volume 2077.09009
_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
Cs1 Cs 0.34029 0.34029 0.75000 1.00000
Cs2 Cs 0.65971 0.65971 0.25000 1.00000
Hf1 Hf 0.65028 0.65028 0.75000 1.00000
Hf2 Hf 0.34972 0.34972 0.25000 1.00000
Nb1 Nb 0.18412 0.94552 0.93381 1.00000
Nb2 Nb 0.81588 0.05448 0.06619 1.00000
Nb3 Nb 0.84777 0.18502 0.93346 1.00000
Nb4 Nb 0.94552 0.18412 0.56619 1.00000
Nb5 Nb 0.15223 0.81498 0.06654 1.00000
Nb6 Nb 0.05448 0.81588 0.43381 1.00000
Nb7 Nb 0.96812 0.88762 0.95746 1.00000
Nb8 Nb 0.18502 0.84777 0.56654 1.00000
Nb9 Nb 0.03188 0.11238 0.04254 1.00000
Nb10 Nb 0.81498 0.15223 0.43346 1.00000
Nb11 Nb 0.88762 0.96812 0.54254 1.00000
Nb12 Nb 0.11238 0.03188 0.45746 1.00000
I1 I 0.44317 0.87801 0.83608 1.00000
I2 I 0.55683 0.12199 0.16392 1.00000
I3 I 0.62634 0.44176 0.83066 1.00000
I4 I 0.87801 0.44317 0.66392 1.00000
I5 I 0.37366 0.55824 0.16934 1.00000
I6 I 0.12199 0.55683 0.33608 1.00000
I7 I 0.87893 0.61104 0.82621 1.00000
I8 I 0.44176 0.62634 0.66934 1.00000
I9 I 0.12107 0.38896 0.17379 1.00000
I10 I 0.55824 0.37366 0.33066 1.00000
I11 I 0.61104 0.87893 0.67379 1.00000
I12 I 0.38896 0.12107 0.32621 1.00000
I13 I 0.16471 0.75440 0.84960 1.00000
I14 I 0.83529 0.24560 0.15040 1.00000
I15 I 0.03818 0.16424 0.83697 1.00000
I16 I 0.75440 0.16471 0.65040 1.00000
I17 I 0.96182 0.83576 0.16303 1.00000
I18 I 0.24560 0.83529 0.34960 1.00000
I19 I 0.76471 0.03692 0.84957 1.00000
I20 I 0.16424 0.03818 0.66303 1.00000
I21 I 0.23529 0.96308 0.15043 1.00000
I22 I 0.83576 0.96182 0.33697 1.00000
I23 I 0.03692 0.76471 0.65043 1.00000
I24 I 0.96308 0.23529 0.34957 1.00000
I25 I 0.13138 0.59484 0.00863 1.00000
I26 I 0.86862 0.40516 0.99137 1.00000
I27 I 0.27202 0.12077 0.99082 1.00000
I28 I 0.59484 0.13138 0.49137 1.00000
I29 I 0.72798 0.87923 0.00918 1.00000
I30 I 0.40516 0.86862 0.50863 1.00000
I31 I 0.58312 0.29154 0.99828 1.00000
I32 I 0.12077 0.27202 0.50918 1.00000
I33 I 0.41688 0.70846 0.00172 1.00000
I34 I 0.87923 0.72798 0.49082 1.00000
I35 I 0.29154 0.58312 0.50172 1.00000
I36 I 0.70846 0.41688 0.49828 1.00000
