Final Magnetic Moment4.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.111 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. |
Density14.57 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.002 | 149.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.006 | 172.9 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.006 | 90.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.008 | 334.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.012 | 129.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.012 | 242.0 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.016 | 129.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.021 | 57.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.023 | 170.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.023 | 161.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.029 | 230.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.035 | 57.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.035 | 57.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 1> | 0.035 | 309.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.036 | 334.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.037 | 103.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.040 | 115.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 0.044 | 271.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.045 | 170.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.045 | 115.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.051 | 103.7 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.052 | 258.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.052 | 230.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.054 | 180.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.056 | 242.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.056 | 161.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.064 | 311.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.069 | 103.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.069 | 242.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.069 | 172.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.070 | 129.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.076 | 341.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.080 | 213.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.080 | 90.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.081 | 230.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.081 | 271.3 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.081 | 271.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.086 | 184.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.089 | 193.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.092 | 230.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.094 | 195.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.094 | 271.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.096 | 288.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.097 | 242.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 0.098 | 290.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.103 | 271.3 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.103 | 150.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.116 | 103.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.119 | 96.8 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.122 | 271.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 122 | 110 | 0 | 0 | 0 |
122 | 131 | 110 | 0 | 0 | 0 |
110 | 110 | 172 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
62.5 | -53.5 | -5.7 | 0 | 0 | 0 |
-53.5 | 62.5 | -5.7 | 0 | 0 | 0 |
-5.7 | -5.7 | 13.2 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 12.5 |
Shear Modulus GV44 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR123 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy9.17 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeAs (mp-1008927) | 0.3884 | 0.296 | 3 |
Al2Os (mp-7188) | 0.1386 | 0.000 | 2 |
Al2Ru (mp-1009834) | 0.2554 | 0.033 | 2 |
AlAu2 (mp-1018179) | 0.3088 | 0.010 | 2 |
TiPd2 (mp-1018121) | 0.3159 | 0.001 | 2 |
Zr2Sn (mp-1094272) | 0.3837 | 0.085 | 2 |
Rb (mp-639755) | 0.4538 | 0.016 | 1 |
Hg (mp-569289) | 0.4556 | 0.008 | 1 |
Pr (mp-568938) | 0.4667 | 0.086 | 1 |
Sc (mp-1056366) | 0.4554 | 0.110 | 1 |
Ca (mp-1078638) | 0.4463 | 0.019 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Au |
Final Energy/Atom-5.3473 eV |
Corrected Energy-16.0418 eV
-16.0418 eV = -16.0418 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)