KErZr6NiBr18
Alexandria ALEXAlex-ID: agm011052182 · Space group: P-31c (#163)
Basic Information
Formula
KErZr6NiBr18
Alex-ID
agm011052182
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,775.19
ų
Cell a
10.2835
Å
Cell b
10.2835
Å
Cell c
19.3834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KErZr6NiBr18
K
2.00 · 3.7%
Er
2.00 · 3.7%
Zr
12.00 · 22.2%
Ni
2.00 · 3.7%
Br
36.00 · 66.7%
Energy & Stability
Energy above hull
0.0152
eV/atom
Formation energy
-1.3913
eV/atom
Corrected total energy
-260.8277
eV
Raw total energy
-260.8277
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9730
Total magnetisation
4.2926
μB
Additional Information
Prototype ID
ABCD6E18_1_spg163
Decomposition
K4Zr6NiBr18 ZrBr3 ZrBr2 ZrNi3 ErBr3
Computed at
2024-08-25 00:05:51.491946
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: agm011052182).
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 agm011052182
data_agm011052182
_cell_length_a 10.28353
_cell_length_b 10.28353
_cell_length_c 19.38337
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1775.18924
_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
K1 K 0.66667 0.33333 0.25000 1.00000
K2 K 0.33333 0.66667 0.75000 1.00000
Er1 Er 0.33333 0.66667 0.25000 1.00000
Er2 Er 0.66667 0.33333 0.75000 1.00000
Zr1 Zr 0.16981 0.21905 0.42547 1.00000
Zr2 Zr 0.83019 0.78095 0.57453 1.00000
Zr3 Zr 0.04924 0.83019 0.42547 1.00000
Zr4 Zr 0.16981 0.95076 0.07453 1.00000
Zr5 Zr 0.95076 0.16981 0.57453 1.00000
Zr6 Zr 0.83019 0.04924 0.92547 1.00000
Zr7 Zr 0.78095 0.95076 0.42547 1.00000
Zr8 Zr 0.04924 0.21905 0.07453 1.00000
Zr9 Zr 0.21905 0.04924 0.57453 1.00000
Zr10 Zr 0.95076 0.78095 0.92547 1.00000
Zr11 Zr 0.78095 0.83019 0.07453 1.00000
Zr12 Zr 0.21905 0.16981 0.92547 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.71437 0.13535 0.49860 1.00000
Br2 Br 0.28563 0.86465 0.50140 1.00000
Br3 Br 0.42098 0.28563 0.49860 1.00000
Br4 Br 0.71437 0.57902 0.00140 1.00000
Br5 Br 0.57902 0.71437 0.50140 1.00000
Br6 Br 0.28563 0.42098 0.99860 1.00000
Br7 Br 0.86465 0.57902 0.49860 1.00000
Br8 Br 0.42098 0.13535 0.00140 1.00000
Br9 Br 0.13535 0.42098 0.50140 1.00000
Br10 Br 0.57902 0.86465 0.99860 1.00000
Br11 Br 0.86465 0.28563 0.00140 1.00000
Br12 Br 0.13535 0.71437 0.99860 1.00000
Br13 Br 0.94677 0.18570 0.33950 1.00000
Br14 Br 0.05323 0.81430 0.66050 1.00000
Br15 Br 0.23894 0.05323 0.33950 1.00000
Br16 Br 0.94677 0.76106 0.16050 1.00000
Br17 Br 0.76106 0.94677 0.66050 1.00000
Br18 Br 0.05323 0.23894 0.83950 1.00000
Br19 Br 0.81430 0.76106 0.33950 1.00000
Br20 Br 0.23894 0.18570 0.16050 1.00000
Br21 Br 0.18570 0.23894 0.66050 1.00000
Br22 Br 0.76106 0.81430 0.83950 1.00000
Br23 Br 0.81430 0.05323 0.16050 1.00000
Br24 Br 0.18570 0.94677 0.83950 1.00000
Br25 Br 0.36481 0.46012 0.33347 1.00000
Br26 Br 0.63519 0.53988 0.66653 1.00000
Br27 Br 0.09531 0.63519 0.33347 1.00000
Br28 Br 0.36481 0.90469 0.16653 1.00000
Br29 Br 0.90469 0.36481 0.66653 1.00000
Br30 Br 0.63519 0.09531 0.83347 1.00000
Br31 Br 0.53988 0.90469 0.33347 1.00000
Br32 Br 0.09531 0.46012 0.16653 1.00000
Br33 Br 0.46012 0.09531 0.66653 1.00000
Br34 Br 0.90469 0.53988 0.83347 1.00000
Br35 Br 0.53988 0.63519 0.16653 1.00000
Br36 Br 0.46012 0.36481 0.83347 1.00000
