H6RuCI3N
High-Entropy Materials HEAMP-ID: mp-1097840 · Space group: P1 (#1)
Basic Information
Formula
H6RuCI3N
MP-ID
mp-1097840
Elements
5
Sites
48
Density
4.2698
g/cm³
Volume
799.36
ų
Cell a
8.2989
Å
Cell b
8.2579
Å
Cell c
11.6646
Å
α Angle
89.88
°
β Angle
90.11
°
γ Angle
89.45
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.06 | 5.8815 | 80.6 | (1,1,0) |
| 15.19 | 5.8323 | 92.0 | (0,0,2) |
| 15.21 | 5.8256 | 78.4 | (1,-1,0) |
| 25.30 | 3.5206 | 1.5 | (0,1,3) |
| 26.34 | 3.3841 | 48.2 | (2,0,-2) |
| 26.39 | 3.3778 | 48.7 | (2,0,2) |
| 26.42 | 3.3732 | 47.9 | (0,2,2) |
| 26.48 | 3.3665 | 48.8 | (0,2,-2) |
| 30.40 | 2.9408 | 100.0 | (2,2,0) |
| 30.66 | 2.9162 | 86.2 | (0,0,4) |
| 30.69 | 2.9128 | 97.8 | (2,-2,0) |
| 33.43 | 2.6802 | 1.3 | (0,3,1) |
| 34.08 | 2.6305 | 11.8 | (3,1,0) |
| 34.14 | 2.6260 | 12.7 | (2,2,2) |
| 34.15 | 2.6257 | 12.5 | (2,2,-2) |
| 34.22 | 2.6200 | 11.1 | (1,3,0) |
| 34.29 | 2.6154 | 11.8 | (3,-1,0) |
| 34.32 | 2.6128 | 15.8 | (1,1,4) |
| 34.33 | 2.6125 | 15.6 | (1,1,-4) |
| 34.35 | 2.6107 | 15.7 | (1,-1,-4) |
| 34.37 | 2.6089 | 12.6 | (2,-2,-2) |
| 34.43 | 2.6051 | 11.1 | (1,-3,0) |
| 34.43 | 2.6047 | 15.6 | (1,-1,4) |
| 34.46 | 2.6029 | 12.6 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-0.12445
eV/atom
Energy/atom
-4.44001
eV/atom
Energy above Hull
0.2253
eV/atom
Uncorrected Energy
-4.4099
eV/atom
Volume/atom
16.65
ų
c/a Ratio
1.4056
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0959
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.010130
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.167
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3144
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9277
J/mol·K
Ω Parameter
5.4385
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
71.251%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2758
smaller = more stable mixing
VEC
3.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.296
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8167
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1097840
Reference Citation
The crystal structure and related material properties of H6RuCI3N were obtained from the Materials Project database (MP-ID: mp-1097840, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_H6RuCI3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29890106
_cell_length_b 8.25789741
_cell_length_c 11.66463910
_cell_angle_alpha 89.87942692
_cell_angle_beta 90.11188322
_cell_angle_gamma 89.45331635
_symmetry_Int_Tables_number 1
_chemical_formula_structural H6RuCI3N
_chemical_formula_sum 'H24 Ru4 C4 I12 N4'
_cell_volume 799.35519286
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.91488700 0.41526900 0.30393000 1.0
H H1 1 0.96380800 0.62609300 0.30376400 1.0
H H2 1 0.03617900 0.39390300 0.11478800 1.0
H H3 1 0.08671100 0.58751000 0.11478100 1.0
H H4 1 0.89353100 0.53852400 0.11224600 1.0
H H5 1 0.41272700 0.91897100 0.30827400 1.0
H H6 1 0.47155200 0.12718500 0.30230800 1.0
H H7 1 0.52726800 0.88501700 0.11657800 1.0
H H8 1 0.58320600 0.07740100 0.11287800 1.0
H H9 1 0.38890800 0.03336700 0.11478700 1.0
H H10 1 0.49013500 0.87741900 0.80700600 1.0
H H11 1 0.39391400 0.07235100 0.80361300 1.0
H H12 1 0.59417600 0.92893100 0.61569800 1.0
H H13 1 0.50735700 0.11170800 0.61310900 1.0
H H14 1 0.39519100 0.94481200 0.61491000 1.0
H H15 1 0.91271400 0.42065000 0.80776400 1.0
H H16 1 0.97642400 0.62737100 0.80352400 1.0
H H17 1 0.02191300 0.38728100 0.61549000 1.0
H H18 1 0.08430800 0.57804700 0.61228700 1.0
H H19 1 0.88883100 0.54087200 0.61547300 1.0
H H20 1 0.60933000 0.05706200 0.80461400 1.0
H H21 1 0.62192100 0.97026600 0.30493200 1.0
H H22 1 0.12142400 0.47657100 0.30604500 1.0
H H23 1 0.12315000 0.46714200 0.80313200 1.0
Ru Ru24 1 0.00034800 0.01305600 0.98636700 1.0
Ru Ru25 1 0.49978500 0.47483500 0.48534100 1.0
Ru Ru26 1 0.99716900 0.00840300 0.48655700 1.0
Ru Ru27 1 0.49824200 0.49712100 0.98623900 1.0
C C28 1 0.00297200 0.50428700 0.77476500 1.0
C C29 1 0.50143400 0.00410500 0.27512600 1.0
C C30 1 0.49798300 0.00133500 0.77494500 1.0
C C31 1 0.00080200 0.50585500 0.27448100 1.0
I I32 1 0.99668900 0.00949000 0.74261900 1.0
I I33 1 0.49896000 0.50228600 0.24266000 1.0
I I34 1 0.00201600 0.00188600 0.22889200 1.0
I I35 1 0.50169400 0.48446100 0.72977300 1.0
I I36 1 0.74149600 0.25685800 0.98888200 1.0
I I37 1 0.23716300 0.76095700 0.48738400 1.0
I I38 1 0.25696400 0.25851400 0.98643300 1.0
I I39 1 0.75922400 0.76338000 0.48632900 1.0
I I40 1 0.25686600 0.74150500 0.98036000 1.0
I I41 1 0.75457400 0.24391700 0.48138900 1.0
I I42 1 0.73564000 0.73666100 0.98246000 1.0
I I43 1 0.23907400 0.24343300 0.48227600 1.0
N N44 1 0.99857000 0.50144700 0.64808600 1.0
N N45 1 0.49933200 0.99871000 0.14847600 1.0
N N46 1 0.49855700 0.99738200 0.64827300 1.0
N N47 1 0.00366000 0.50572200 0.14779100 1.0
