material

ScRu
ID:

mp-30867
DOI:

10.17188/1205222

Tags: High pressure experimental phase Ruthenium scandium (5/3)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.535 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.30 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.000 160.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.003 125.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.003 125.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.013 87.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.016 116.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.018 43.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.024 144.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.024 125.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.025 125.3
GaN (mp-804) <1 1 1> <1 1 0> 0.031 306.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.033 134.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.034 279.0
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.034 233.9
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.035 125.3
BN (mp-984) <0 0 1> <1 1 1> 0.046 71.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.048 277.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.050 258.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.058 160.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.061 82.7
GaN (mp-804) <1 0 1> <1 0 0> 0.061 113.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.067 93.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.069 131.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.074 160.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.074 43.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.085 248.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.085 71.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.085 227.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.088 277.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.093 71.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.094 58.5
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.097 206.7
Mg (mp-153) <1 0 1> <1 0 0> 0.098 113.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.098 41.3
C (mp-66) <1 0 0> <1 0 0> 0.103 51.7
Ge (mp-32) <1 1 1> <1 1 1> 0.104 232.7
C (mp-48) <1 1 1> <1 0 0> 0.106 341.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.107 51.7
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.107 227.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.108 143.2
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.109 217.0
Ge (mp-32) <1 0 0> <1 0 0> 0.109 134.4
GaN (mp-804) <0 0 1> <1 0 0> 0.111 72.3
C (mp-66) <1 1 0> <1 1 0> 0.111 160.8
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.111 219.2
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.121 321.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.126 160.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.126 160.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.131 160.8
Cu (mp-30) <1 0 0> <1 0 0> 0.132 51.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.142 289.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
235 99 99 0 0 0
99 235 99 0 0 0
99 99 235 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.7 -1.7 0 0 0
-1.7 5.7 -1.7 0 0 0
-1.7 -1.7 5.7 0 0 0
0 0 0 23.4 0 0
0 0 0 0 23.4 0
0 0 0 0 0 23.4
Shear Modulus GV
53 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ru_pv
Final Energy/Atom
-8.3404 eV
Corrected Energy
-16.6809 eV
-16.6809 eV = -16.6809 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105988
Submitted by
User remarks:
  • High pressure experimental phase
  • Ruthenium scandium (5/3)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)