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-0.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density9.32 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 0.001 | 166.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.001 | 166.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.008 | 83.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.027 | 166.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.029 | 207.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.041 | 207.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.045 | 317.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.047 | 167.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.048 | 279.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.051 | 187.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.058 | 112.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.060 | 166.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.061 | 262.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.061 | 112.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.064 | 158.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.074 | 290.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.088 | 158.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.094 | 317.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.111 | 317.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.111 | 187.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.121 | 112.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.134 | 201.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.139 | 332.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.141 | 187.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.144 | 207.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.146 | 187.2 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.160 | 187.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.164 | 158.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.168 | 211.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.172 | 262.0 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.179 | 187.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.182 | 166.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.189 | 187.2 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.190 | 167.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.196 | 201.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.209 | 187.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.224 | 41.6 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.225 | 223.7 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.226 | 134.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.233 | 290.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.267 | 187.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 0.276 | 264.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.289 | 187.2 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.293 | 335.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.306 | 187.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.311 | 83.1 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.317 | 279.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.317 | 249.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.323 | 111.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.325 | 166.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
193 | 75 | 75 | 0 | 0 | 0 |
75 | 211 | 72 | 0 | 0 | 0 |
75 | 72 | 211 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 5.9 | -1.4 | 0 | 0 | 0 |
-1.7 | -1.4 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 15.7 | 0 | 0 |
0 | 0 | 0 | 0 | 17.4 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV62 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR118 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.4432 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.4706 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.4084 | 0.055 | 3 |
Nb4FeSi (mp-22312) | 0.4284 | 0.048 | 3 |
Zr4CuP (mp-581733) | 0.3899 | 0.063 | 3 |
Sn2Rh (mp-565) | 0.0802 | 0.009 | 2 |
CrSb2 (mp-2666) | 0.1504 | 0.241 | 2 |
VSb2 (mp-2851) | 0.2966 | 0.032 | 2 |
RhPb2 (mp-321) | 0.2726 | 0.000 | 2 |
FeSb2 (mp-1072181) | 0.2078 | 0.244 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Ru_pv |
Final Energy/Atom-5.9118 eV |
Corrected Energy-35.4710 eV
-35.4710 eV = -35.4710 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)