Basic Information
Formula
ScRu
MP-ID
mp-30867
Elements
2
Sites
2
Density
7.4101
g/cm³
Volume
32.72
ų
Cell a
3.1985
Å
Cell b
3.1985
Å
Cell c
3.1985
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.89 | 3.1985 | 20.4 | (1,0,0) |
| 39.86 | 2.2617 | 100.0 | (1,1,0) |
| 49.35 | 1.8467 | 5.9 | (1,1,1) |
| 57.64 | 1.5993 | 16.2 | (2,0,0) |
| 65.22 | 1.4304 | 7.9 | (2,1,0) |
| 72.37 | 1.3058 | 31.8 | (2,1,1) |
| 85.96 | 1.1309 | 10.0 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.54308
eV/atom
Energy/atom
-8.34651
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9559
eV/atom
Volume/atom
16.36
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
148.847
GPa
GVRH
55.613
GPa
Young's Modulus E
148.362
GPa
Poisson Ratio ν
0.334
Pugh Ratio K/G
2.676
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.312
Lame λ
111.772
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Sc · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30867
Reference Citation
The crystal structure and related material properties of ScRu were obtained from the Materials Project database (MP-ID: mp-30867, 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_ScRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19853350
_cell_length_b 3.19853350
_cell_length_c 3.19853350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRu
_chemical_formula_sum 'Sc1 Ru1'
_cell_volume 32.72296976
_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 0.50000000 0.50000000 0.50000000 1.0
Ru Ru1 1 -0.00000000 0.00000000 -0.00000000 1.0
