material

Ru3W

ID:

mp-862655

DOI:

10.17188/1309500


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
-0.073 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
14.00 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
InP (mp-20351) <1 1 1> <0 0 1> 0.002 184.6
Mg (mp-153) <0 0 1> <0 0 1> 0.003 26.4
Mg (mp-153) <1 1 1> <1 0 0> 0.004 120.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.014 26.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.015 26.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.019 79.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.031 217.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.039 184.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.040 250.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.042 193.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.049 193.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.053 193.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.053 96.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.061 125.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.061 120.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.062 217.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.074 316.4
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.083 247.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.122 120.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.123 290.2
Te2W (mp-22693) <0 1 0> <1 0 0> 0.143 217.6
TiO2 (mp-390) <1 0 1> <1 1 1> 0.149 198.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.150 105.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.152 52.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.153 217.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.154 96.7
ZnO (mp-2133) <1 1 1> <1 0 1> 0.169 286.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.176 237.3
BN (mp-984) <1 1 0> <1 1 0> 0.179 167.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.194 342.8
Al (mp-134) <1 1 1> <0 0 1> 0.194 342.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.196 79.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.198 48.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.199 178.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.213 184.6
Si (mp-149) <1 0 0> <1 0 0> 0.217 120.9
GaN (mp-804) <1 1 1> <1 0 0> 0.222 120.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.227 346.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.234 120.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.234 217.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.241 169.3
Si (mp-149) <1 1 0> <1 0 0> 0.242 169.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.244 193.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.251 96.7
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.281 209.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.285 193.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.286 184.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.289 184.6
CdS (mp-672) <1 1 1> <1 1 0> 0.314 209.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.328 105.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
511 208 191 0 0 0
208 511 191 0 0 0
191 191 581 0 0 0
0 0 0 162 0 0
0 0 0 0 162 0
0 0 0 0 0 151
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.8 -0.6 0 0 0
-0.8 2.5 -0.6 0 0 0
-0.6 -0.6 2.1 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 6.6
Shear Modulus GV
163 GPa
Bulk Modulus KV
309 GPa
Shear Modulus GR
162 GPa
Bulk Modulus KR
308 GPa
Shear Modulus GVRH
162 GPa
Bulk Modulus KVRH
309 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ru_pv W_pv
Final Energy/Atom
-10.2627 eV
Corrected Energy
-82.1013 eV
-82.1013 eV = -82.1013 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)