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-0.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density12.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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*
|
SubclassificationESFD†
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Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.003 | 224.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.003 | 280.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 1> | 0.008 | 249.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.009 | 56.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.012 | 304.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.015 | 304.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.015 | 280.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.016 | 347.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.018 | 280.6 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.018 | 86.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.019 | 212.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.020 | 184.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.030 | 224.5 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.030 | 245.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.032 | 307.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.032 | 142.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.034 | 304.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.034 | 184.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 1> | 0.035 | 249.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.038 | 168.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.045 | 184.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.046 | 224.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.047 | 184.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.048 | 212.9 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.050 | 173.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.053 | 347.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.054 | 168.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.060 | 217.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.062 | 283.9 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.065 | 280.6 |
CsI (mp-614603) | <1 0 0> | <1 1 1> | 0.068 | 249.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.070 | 347.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.071 | 347.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.074 | 224.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 0.080 | 142.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.082 | 307.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.084 | 224.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.085 | 304.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.085 | 304.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.086 | 112.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.088 | 112.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.091 | 130.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.097 | 307.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.098 | 304.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 0.104 | 249.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.114 | 130.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.117 | 184.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.121 | 130.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.122 | 122.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.122 | 184.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | 49 | 49 | 0 | 0 | 0 |
49 | 71 | 49 | 0 | 0 | 0 |
49 | 49 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.2 | -10.4 | -10.4 | 0 | 0 | 0 |
-10.4 | 30.8 | -13.9 | 0 | 0 | 0 |
-10.4 | -13.9 | 30.8 | 0 | 0 | 0 |
0 | 0 | 0 | 82.6 | 0 | 0 |
0 | 0 | 0 | 0 | 76.1 | 0 |
0 | 0 | 0 | 0 | 0 | 76.1 |
Shear Modulus GV13 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.1855 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.1525 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2976 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.2813 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2084 | 0.063 | 3 |
Ta2Be (mp-11278) | 0.0774 | 0.000 | 2 |
Tl2Pt (mp-571160) | 0.0509 | 0.006 | 2 |
Mn2B (mp-20318) | 0.0606 | 0.000 | 2 |
Zr2Si (mp-1278) | 0.0500 | 0.000 | 2 |
FeSn2 (mp-1077439) | 0.0698 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d Au |
Final Energy/Atom-3.6473 eV |
Corrected Energy-21.8835 eV
-21.8835 eV = -21.8835 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)