material

ScRu2

ID:

mp-567750

DOI:

10.17188/1274027


Tags: Scandium ruthenium (1/2)

Material Details

Final Magnetic Moment
-0.000 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
-0.395 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
8.28 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 298.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 68.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.010 22.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.011 298.1
AlN (mp-661) <0 0 1> <0 0 1> 0.014 160.5
C (mp-48) <0 0 1> <0 0 1> 0.015 68.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.039 68.8
Au (mp-81) <1 0 0> <0 0 1> 0.044 366.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.048 275.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.049 275.1
Ni (mp-23) <1 1 1> <0 0 1> 0.057 275.1
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.093 154.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.094 311.5
GaN (mp-804) <0 0 1> <0 0 1> 0.098 275.1
Ag (mp-124) <1 1 0> <0 0 1> 0.107 366.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.108 206.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.112 298.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.113 366.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.114 343.9
Ag (mp-124) <1 0 0> <0 0 1> 0.117 366.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.118 343.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.124 91.7
Mg (mp-153) <0 0 1> <0 0 1> 0.133 275.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.135 206.4
C (mp-48) <1 1 0> <1 0 0> 0.142 133.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.150 343.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.151 343.9
Au (mp-81) <1 1 0> <0 0 1> 0.152 366.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.157 267.0
Cu (mp-30) <1 1 1> <0 0 1> 0.161 22.9
C (mp-48) <1 0 1> <1 0 1> 0.174 100.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.174 275.1
Cu (mp-30) <1 1 0> <0 0 1> 0.189 91.7
Au (mp-81) <1 1 1> <0 0 1> 0.224 91.7
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.229 100.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.232 231.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.236 231.2
Mg (mp-153) <1 0 1> <1 0 1> 0.238 150.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.248 160.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.253 311.5
CdSe (mp-2691) <1 0 0> <1 1 0> 0.255 77.1
CsI (mp-614603) <1 0 0> <1 1 0> 0.255 308.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.264 150.2
GaSb (mp-1156) <1 0 0> <1 1 0> 0.266 77.1
SiC (mp-8062) <1 0 0> <1 1 0> 0.274 77.1
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.276 300.3
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.276 308.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.280 154.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.281 222.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.288 222.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 166 150 0 0 0
166 266 150 0 0 0
150 150 248 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
7 -3 -2.4 0 0 0
-3 7 -2.4 0 0 0
-2.4 -2.4 6.9 0 0 0
0 0 0 21.8 0 0
0 0 0 0 21.8 0
0 0 0 0 0 19.9
Shear Modulus GV
49 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ru_pv
Final Energy/Atom
-8.6831 eV
Corrected Energy
-104.1968 eV
-104.1968 eV = -104.1968 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 150514

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)