H30Ru2Pt(NCl)10
Alexandria ALEXAlex-ID: agm005225030 · Space group: C2/m (#12)
Basic Information
Formula
H30Ru2Pt(NCl)10
Alex-ID
agm005225030
Elements
5
Sites
53
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
635.04
ų
Cell a
7.1265
Å
Cell b
7.1265
Å
Cell c
13.4711
Å
α angle
82.84
°
β angle
82.84
°
γ angle
69.91
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H30Ru2Pt(NCl)10
H
30.00 · 56.6%
Ru
2.00 · 3.8%
Pt
1.00 · 1.9%
N
10.00 · 18.9%
Cl
10.00 · 18.9%
Energy & Stability
Energy above hull
0.0457
eV/atom
Formation energy
-0.7626
eV/atom
Corrected total energy
-254.3127
eV
Raw total energy
-254.3127
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
15.9174
Total magnetisation
2.0010
μB
Additional Information
Prototype ID
AB2C10D10E30_0_spg12
Decomposition
RuPt H8Pt(NCl3)2 RuN2 H4NCl Ru
Computed at
2024-10-04 22:50:07
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: agm005225030).
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 agm005225030
data_agm005225030
_cell_length_a 7.12648
_cell_length_b 7.12648
_cell_length_c 13.47109
_cell_angle_alpha 82.84016
_cell_angle_beta 82.84016
_cell_angle_gamma 69.90588
_cell_volume 635.03562
_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
H1 H 0.46270 0.04633 0.75253 1.00000
H2 H 0.53730 0.95367 0.24747 1.00000
H3 H 0.95367 0.53730 0.24747 1.00000
H4 H 0.04633 0.46270 0.75253 1.00000
H5 H 0.37482 0.96180 0.60659 1.00000
H6 H 0.62518 0.03820 0.39341 1.00000
H7 H 0.03820 0.62518 0.39341 1.00000
H8 H 0.96180 0.37482 0.60659 1.00000
H9 H 0.59730 0.39734 0.83112 1.00000
H10 H 0.40270 0.60266 0.16888 1.00000
H11 H 0.60266 0.40270 0.16888 1.00000
H12 H 0.39734 0.59730 0.83112 1.00000
H13 H 0.46724 0.89198 0.85526 1.00000
H14 H 0.53276 0.10802 0.14474 1.00000
H15 H 0.10802 0.53276 0.14474 1.00000
H16 H 0.89198 0.46724 0.85526 1.00000
H17 H 0.66507 0.95718 0.81540 1.00000
H18 H 0.33493 0.04282 0.18460 1.00000
H19 H 0.04282 0.33493 0.18460 1.00000
H20 H 0.95718 0.66507 0.81540 1.00000
H21 H 0.32113 0.75180 0.61890 1.00000
H22 H 0.67887 0.24820 0.38110 1.00000
H23 H 0.24820 0.67887 0.38110 1.00000
H24 H 0.75180 0.32113 0.61890 1.00000
H25 H 0.44739 0.44739 0.73845 1.00000
H26 H 0.55261 0.55261 0.26155 1.00000
H27 H 0.48861 0.78576 0.52900 1.00000
H28 H 0.51139 0.21424 0.47100 1.00000
H29 H 0.21424 0.51139 0.47100 1.00000
H30 H 0.78576 0.48861 0.52900 1.00000
Ru1 Ru 0.67892 0.67892 0.69744 1.00000
Ru2 Ru 0.32108 0.32108 0.30256 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
N1 N 0.55208 0.91983 0.79132 1.00000
N2 N 0.44792 0.08017 0.20868 1.00000
N3 N 0.08017 0.44792 0.20868 1.00000
N4 N 0.91983 0.55208 0.79132 1.00000
N5 N 0.51132 0.51132 0.78426 1.00000
N6 N 0.48868 0.48868 0.21574 1.00000
N7 N 0.43668 0.80887 0.60302 1.00000
N8 N 0.56332 0.19113 0.39698 1.00000
N9 N 0.19113 0.56332 0.39698 1.00000
N10 N 0.80887 0.43668 0.60302 1.00000
Cl1 Cl 0.99868 0.99868 0.82512 1.00000
Cl2 Cl 0.00132 0.00132 0.17488 1.00000
Cl3 Cl 0.13799 0.13799 0.39901 1.00000
Cl4 Cl 0.86201 0.86201 0.60099 1.00000
Cl5 Cl 0.20381 0.20381 0.97349 1.00000
Cl6 Cl 0.79619 0.79619 0.02651 1.00000
Cl7 Cl 0.28683 0.71317 0.00000 1.00000
Cl8 Cl 0.71317 0.28683 0.00000 1.00000
Cl9 Cl 0.32203 0.32203 0.62778 1.00000
Cl10 Cl 0.67797 0.67797 0.37222 1.00000
