ZnH18Rh2Br7N6
Alexandria ALEXAlex-ID: agm006307646 · Space group: P2_1/m (#11)
Basic Information
Formula
ZnH18Rh2Br7N6
Alex-ID
agm006307646
Elements
5
Sites
68
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,028.95
ų
Cell a
9.5036
Å
Cell b
10.1638
Å
Cell c
10.7014
Å
α angle
90.00
°
β angle
95.48
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnH18Rh2Br7N6
Zn
2.00 · 2.9%
H
36.00 · 52.9%
Rh
4.00 · 5.9%
Br
14.00 · 20.6%
N
12.00 · 17.6%
Energy & Stability
Energy above hull
0.0346
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-309.7995
eV
Raw total energy
-309.7995
eV
Electronic Structure
Indirect band gap
0.8438
eV
Direct band gap
0.8438
eV
DOS at Fermi level
-0.3356
Total magnetisation
2.0000
μB
Additional Information
Prototype ID
AB2C6D7E18_0_spg11
Decomposition
ZnH4Br3N Zn(BrN)2 H4BrN RhBr3 Rh
Computed at
2025-03-08 01:27:42
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: agm006307646).
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 agm006307646
data_agm006307646
_cell_length_a 9.50365
_cell_length_b 10.16380
_cell_length_c 10.70136
_cell_angle_alpha 90.00000
_cell_angle_beta 95.48334
_cell_angle_gamma 90.00000
_cell_volume 1028.94783
_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
Zn1 Zn 0.72096 0.75000 0.00587 1.00000
Zn2 Zn 0.27904 0.25000 0.99413 1.00000
H1 H 0.42593 0.10636 0.63736 1.00000
H2 H 0.57407 0.60636 0.36264 1.00000
H3 H 0.57407 0.89364 0.36264 1.00000
H4 H 0.42593 0.39364 0.63736 1.00000
H5 H 0.56677 0.01183 0.66773 1.00000
H6 H 0.43323 0.51183 0.33227 1.00000
H7 H 0.43323 0.98817 0.33227 1.00000
H8 H 0.56677 0.48817 0.66773 1.00000
H9 H 0.52432 0.12147 0.77414 1.00000
H10 H 0.47568 0.62147 0.22586 1.00000
H11 H 0.47568 0.87853 0.22586 1.00000
H12 H 0.52432 0.37853 0.77414 1.00000
H13 H 0.78771 0.16784 0.81061 1.00000
H14 H 0.21229 0.66784 0.18939 1.00000
H15 H 0.21229 0.83216 0.18939 1.00000
H16 H 0.78771 0.33216 0.81061 1.00000
H17 H 0.89807 0.25000 0.72904 1.00000
H18 H 0.10193 0.75000 0.27096 1.00000
H19 H 0.12768 0.25000 0.29533 1.00000
H20 H 0.87232 0.75000 0.70467 1.00000
H21 H 0.10520 0.16892 0.42533 1.00000
H22 H 0.89480 0.66892 0.57467 1.00000
H23 H 0.89480 0.83108 0.57467 1.00000
H24 H 0.10520 0.33108 0.42533 1.00000
H25 H 0.92983 0.10497 0.14846 1.00000
H26 H 0.07017 0.60497 0.85154 1.00000
H27 H 0.07017 0.89503 0.85154 1.00000
H28 H 0.92983 0.39503 0.14846 1.00000
H29 H 0.82405 0.01229 0.22318 1.00000
H30 H 0.17595 0.51229 0.77682 1.00000
H31 H 0.17595 0.98771 0.77682 1.00000
H32 H 0.82405 0.48771 0.22318 1.00000
H33 H 0.75589 0.11944 0.11888 1.00000
H34 H 0.24411 0.61944 0.88112 1.00000
H35 H 0.24411 0.88056 0.88112 1.00000
H36 H 0.75589 0.38056 0.11888 1.00000
Rh1 Rh 0.64612 0.25000 0.59804 1.00000
Rh2 Rh 0.35388 0.75000 0.40196 1.00000
Rh3 Rh 0.83150 0.25000 0.32902 1.00000
Rh4 Rh 0.16850 0.75000 0.67098 1.00000
Br1 Br 0.46500 0.25000 0.41023 1.00000
Br2 Br 0.53500 0.75000 0.58977 1.00000
Br3 Br 0.79427 0.41932 0.49605 1.00000
Br4 Br 0.20573 0.91932 0.50395 1.00000
Br5 Br 0.20573 0.58068 0.50395 1.00000
Br6 Br 0.79427 0.08068 0.49605 1.00000
Br7 Br 0.46464 0.75000 0.01353 1.00000
Br8 Br 0.53536 0.25000 0.98647 1.00000
Br9 Br 0.81614 0.75000 0.22934 1.00000
Br10 Br 0.18386 0.25000 0.77066 1.00000
Br11 Br 0.80721 0.93810 0.89451 1.00000
Br12 Br 0.19279 0.43810 0.10549 1.00000
Br13 Br 0.19279 0.06190 0.10549 1.00000
Br14 Br 0.80721 0.56190 0.89451 1.00000
N1 N 0.52769 0.10504 0.67935 1.00000
N2 N 0.47231 0.60504 0.32065 1.00000
N3 N 0.47231 0.89496 0.32065 1.00000
N4 N 0.52769 0.39496 0.67935 1.00000
N5 N 0.79682 0.25000 0.75557 1.00000
N6 N 0.20318 0.75000 0.24443 1.00000
N7 N 0.07313 0.25000 0.37352 1.00000
N8 N 0.92687 0.75000 0.62648 1.00000
N9 N 0.83595 0.10607 0.18943 1.00000
N10 N 0.16405 0.60607 0.81057 1.00000
N11 N 0.16405 0.89393 0.81057 1.00000
N12 N 0.83595 0.39393 0.18943 1.00000
