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-0.353 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density8.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe3Ru2 |
Band Gap0.363 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 315.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 268.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 126.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 265.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 228.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 82.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 265.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 228.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 63.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 298.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 189.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 228.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 165.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 322.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 228.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 252.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 265.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 161.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 165.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 304.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 165.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 232.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 252.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 265.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 265.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 99.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 265.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 304.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 298.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 1> | 248.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 315.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 252.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 165.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 331.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 189.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 189.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Cu4S3 (mp-753623) | 0.6074 | 0.077 | 3 |
Y4OsBr4 (mp-28744) | 0.5184 | 0.000 | 3 |
Tl5Se2Cl (mp-28920) | 0.4845 | 0.000 | 3 |
Mn2FeGe5 (mp-1094148) | 0.4201 | 0.000 | 3 |
Sm(SbTe2)2 (mp-35197) | 0.6118 | 0.160 | 3 |
RbHfAgTe3 (mp-9780) | 0.7405 | 0.000 | 4 |
BaYbCdSb2 (mp-865143) | 0.7460 | 0.000 | 4 |
Sn3Ru2 (mp-680677) | 0.1204 | 0.002 | 2 |
Si3Ru2 (mp-20191) | 0.2947 | 0.022 | 2 |
Ge3Os2 (mp-510032) | 0.1356 | 0.012 | 2 |
Si3Os2 (mp-16609) | 0.3074 | 0.030 | 2 |
Mn3Ge5 (mp-1097859) | 0.4410 | 0.000 | 2 |
Hg (mp-1077098) | 0.6991 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Ru_pv |
Final Energy/Atom-6.8336 eV |
Corrected Energy-136.6729 eV
-136.6729 eV = -136.6729 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)