Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.189 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 eVThe 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. |
Density9.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn7Ru3 + Ru |
Band Gap0.000 eVIn 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. |
Hermann MauguinP4c2 [116] |
HallP 4 2c |
Point Group42m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.000 | 352.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.001 | 62.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.001 | 156.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.001 | 352.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.015 | 195.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.016 | 156.4 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 0.018 | 295.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.029 | 312.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.033 | 313.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.046 | 221.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.047 | 312.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.057 | 273.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.061 | 221.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.066 | 250.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.069 | 39.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.069 | 156.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.079 | 156.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.086 | 39.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.092 | 295.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.097 | 221.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.102 | 273.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.103 | 352.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.107 | 221.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.112 | 117.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.114 | 273.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.115 | 39.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.117 | 188.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.126 | 62.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.126 | 250.9 |
CdSe (mp-2691) | <1 1 1> | <1 1 0> | 0.128 | 266.1 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.128 | 88.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.136 | 88.7 |
GaSb (mp-1156) | <1 1 1> | <1 1 0> | 0.144 | 266.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.147 | 177.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.151 | 312.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.158 | 312.8 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.160 | 221.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.161 | 39.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.162 | 266.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.163 | 266.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 0> | 0.174 | 266.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.193 | 195.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.200 | 273.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.210 | 221.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.217 | 312.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.218 | 312.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.218 | 352.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.230 | 312.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.235 | 295.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.243 | 195.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 119 | 86 | 0 | 0 | 0 |
119 | 194 | 86 | 0 | 0 | 0 |
86 | 86 | 180 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -4.5 | -2.1 | 0 | 0 | 0 |
-4.5 | 8.9 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 15.7 | 0 | 0 |
0 | 0 | 0 | 0 | 15.7 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV60 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR126 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Cu4S3 (mp-753623) | 0.5880 | 0.077 | 3 |
Y4OsBr4 (mp-28744) | 0.5564 | 0.000 | 3 |
Tl5Se2Cl (mp-28920) | 0.4923 | 0.000 | 3 |
Mn2FeGe5 (mp-1094148) | 0.4290 | 0.000 | 3 |
Sm(SbTe2)2 (mp-35197) | 0.5766 | 0.160 | 3 |
RbHfAgTe3 (mp-9780) | 0.6963 | 0.000 | 4 |
BaYbCdSb2 (mp-865143) | 0.7216 | 0.000 | 4 |
Si3Ru2 (mp-20191) | 0.3289 | 0.022 | 2 |
Ge3Ru2 (mp-706531) | 0.1204 | 0.003 | 2 |
Ge3Os2 (mp-510032) | 0.1880 | 0.012 | 2 |
Si3Os2 (mp-16609) | 0.3391 | 0.030 | 2 |
Mn3Ge5 (mp-1097859) | 0.4620 | 0.000 | 2 |
Hg (mp-1077098) | 0.7258 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Ru_pv |
Final Energy/Atom-6.2941 eV |
Corrected Energy-125.8815 eV
-125.8815 eV = -125.8815 eV (uncorrected energy)
|
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)