Basic Information
Formula
Sc2H6Ru
MP-ID
mp-3202206
Elements
3
Sites
9
Density
4.3150
g/cm³
Volume
75.82
ų
Cell a
4.7508
Å
Cell b
4.7508
Å
Cell c
4.7508
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.93 | 3.8791 | 74.3 | (1,1,1) |
| 37.88 | 2.3754 | 100.0 | (2,1,1) |
| 44.74 | 2.0258 | 21.5 | (1,2,0) |
| 44.74 | 2.0258 | 15.3 | (2,1,0) |
| 54.64 | 1.6797 | 17.7 | (2,2,0) |
| 60.02 | 1.5414 | 15.1 | (3,2,2) |
| 68.41 | 1.3715 | 24.2 | (1,3,0) |
| 68.41 | 1.3715 | 8.1 | (3,1,0) |
| 73.20 | 1.2930 | 4.1 | (2,0,3) |
| 73.20 | 1.2930 | 6.8 | (2,2,-1) |
| 80.94 | 1.1877 | 5.1 | (2,4,2) |
| 80.94 | 1.1877 | 5.1 | (2,0,-2) |
| 85.50 | 1.1357 | 7.3 | (2,4,1) |
| 85.50 | 1.1357 | 3.7 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-0.51195
eV/atom
Energy/atom
-8.17331
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.1733
eV/atom
Volume/atom
8.42
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
H-rich Multi-Component
Matrix Element
H · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202206
Reference Citation
The crystal structure and related material properties of Sc2H6Ru were obtained from the Materials Project database (MP-ID: mp-3202206, 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_Sc2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75084104
_cell_length_b 4.75084125
_cell_length_c 4.75084145
_cell_angle_alpha 59.99999861
_cell_angle_beta 59.99999713
_cell_angle_gamma 59.99999957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2H6Ru
_chemical_formula_sum 'Sc2 H6 Ru1'
_cell_volume 75.82222810
_cell_formula_units_Z 1
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
Sc Sc0 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1.0
H H2 1 0.74485747 0.74485747 0.25514253 1.0
H H3 1 0.25514253 0.74485747 0.25514253 1.0
H H4 1 0.74485747 0.25514253 0.25514253 1.0
H H5 1 0.25514253 0.25514253 0.74485747 1.0
H H6 1 0.74485747 0.25514253 0.74485747 1.0
H H7 1 0.25514253 0.74485747 0.74485747 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
