H6RuCI3N
高熵材料 HEAMP-ID: mp-1012740 · Space group: P1 (#1)
Basic Information
Formula
H6RuCI3N
MP-ID
mp-1012740
Elements
5
Sites
48
Density
4.2018
g/cm³
Volume
812.29
ų
Cell a
7.6842
Å
Cell b
7.6964
Å
Cell c
13.7357
Å
α Angle
89.98
°
β Angle
89.37
°
γ Angle
89.85
°
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 |
|---|---|---|---|
| 6.44 | 13.7349 | 27.3 | (0,0,1) |
| 12.89 | 6.8674 | 100.0 | (0,0,2) |
| 13.14 | 6.7372 | 2.5 | (1,0,1) |
| 13.18 | 6.7150 | 2.2 | (0,1,1) |
| 13.19 | 6.7133 | 1.5 | (0,1,-1) |
| 13.26 | 6.6747 | 1.5 | (1,0,-1) |
| 16.28 | 5.4447 | 51.6 | (1,1,0) |
| 16.32 | 5.4307 | 52.1 | (1,-1,0) |
| 17.22 | 5.1484 | 4.1 | (1,0,2) |
| 17.30 | 5.1248 | 4.1 | (0,1,2) |
| 17.31 | 5.1234 | 4.5 | (0,1,-2) |
| 17.41 | 5.0928 | 4.2 | (1,0,-2) |
| 17.47 | 5.0753 | 2.2 | (1,1,1) |
| 17.52 | 5.0633 | 1.8 | (1,-1,1) |
| 17.57 | 5.0478 | 1.5 | (1,1,-1) |
| 17.61 | 5.0373 | 2.1 | (1,-1,-1) |
| 19.39 | 4.5783 | 3.5 | (0,0,3) |
| 22.50 | 3.9521 | 3.6 | (1,0,3) |
| 22.59 | 3.9352 | 6.9 | (0,1,3) |
| 22.72 | 3.9143 | 2.0 | (1,0,-3) |
| 25.95 | 3.4337 | 41.4 | (0,0,4) |
| 26.46 | 3.3686 | 35.2 | (2,0,2) |
| 26.55 | 3.3575 | 32.2 | (0,2,2) |
| 26.56 | 3.3567 | 37.7 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.15148
eV/atom
Energy/atom
-4.46704
eV/atom
Energy above Hull
0.1983
eV/atom
Uncorrected Energy
-4.4370
eV/atom
Volume/atom
16.92
ų
c/a Ratio
1.7875
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0046
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.167
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-1012740
Reference Citation
The crystal structure and related material properties of H6RuCI3N were obtained from the Materials Project database (MP-ID: mp-1012740, 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
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Raw CIF Data
# generated using pymatgen
data_H6RuCI3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68418000
_cell_length_b 7.69642340
_cell_length_c 13.73569239
_cell_angle_alpha 89.98214245
_cell_angle_beta 89.37323205
_cell_angle_gamma 89.85278548
_symmetry_Int_Tables_number 1
_chemical_formula_structural H6RuCI3N
_chemical_formula_sum 'H24 Ru4 C4 I12 N4'
_cell_volume 812.28718340
_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 0.08853200 0.38795100 0.72109600 1.0
H H1 1 0.04394400 0.61433800 0.69851100 1.0
H H2 1 0.95069700 0.42428900 0.88236900 1.0
H H3 1 0.91349500 0.63198300 0.86127200 1.0
H H4 1 0.11786700 0.56013800 0.86851900 1.0
H H5 1 0.59134200 0.93956900 0.69225900 1.0
H H6 1 0.51722700 0.15438900 0.72056500 1.0
H H7 1 0.49654500 0.84371900 0.85079700 1.0
H H8 1 0.41701800 0.04089900 0.88025700 1.0
H H9 1 0.62891300 0.01331400 0.86532000 1.0
H H10 1 0.50729100 0.85946400 0.21310400 1.0
H H11 1 0.61853800 0.06292300 0.20405900 1.0
H H12 1 0.39388900 0.95121200 0.37228800 1.0
H H13 1 0.49599600 0.14131200 0.36273500 1.0
H H14 1 0.60874600 0.95734400 0.37186600 1.0
H H15 1 0.08911900 0.42972000 0.19301100 1.0
H H16 1 0.01340000 0.64619700 0.21589800 1.0
H H17 1 0.99465000 0.35120200 0.35635000 1.0
H H18 1 0.92380300 0.55267700 0.37964600 1.0
H H19 1 0.13532600 0.51402200 0.36203800 1.0
H H20 1 0.38556200 0.05718500 0.20356600 1.0
H H21 1 0.36222300 0.98192900 0.70927600 1.0
H H22 1 0.86855800 0.46258200 0.71198700 1.0
H H23 1 0.86166700 0.47060600 0.21100000 1.0
Ru Ru24 1 0.00144100 0.00452500 0.09057100 1.0
Ru Ru25 1 0.49346000 0.49763300 0.44715400 1.0
Ru Ru26 1 0.99584000 0.00888700 0.48828300 1.0
Ru Ru27 1 0.49852000 0.49515700 0.05319900 1.0
C C28 1 0.99281400 0.50877800 0.23204400 1.0
C C29 1 0.49379400 0.01587300 0.73218500 1.0
C C30 1 0.50307200 0.99702500 0.23261700 1.0
C C31 1 0.99972400 0.49628100 0.73562400 1.0
I I32 1 0.00252600 0.01874500 0.28906900 1.0
I I33 1 0.49755500 0.51089400 0.84872100 1.0
I I34 1 0.98660400 0.99620700 0.69198800 1.0
I I35 1 0.48510200 0.47776600 0.25095000 1.0
I I36 1 0.24759900 0.23458800 0.01905400 1.0
I I37 1 0.75520600 0.73241200 0.50214800 1.0
I I38 1 0.76598200 0.24630400 0.01962100 1.0
I I39 1 0.26298600 0.75423500 0.50908300 1.0
I I40 1 0.75479500 0.76161600 0.03331500 1.0
I I41 1 0.25006900 0.26353900 0.52045900 1.0
I I42 1 0.24189500 0.75586800 0.03295100 1.0
I I43 1 0.73013100 0.25360400 0.51669900 1.0
N N44 1 0.01252200 0.48052400 0.33815400 1.0
N N45 1 0.50979200 0.97693200 0.83790900 1.0
N N46 1 0.50007200 0.01278200 0.34022200 1.0
N N47 1 0.99537400 0.53019200 0.84235400 1.0
