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-0.518 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. |
Density10.61 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|---|
Al (mp-134) | <1 1 0> | <1 0 1> | 0.002 | 161.6 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 0.003 | 217.0 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 0.014 | 251.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.016 | 161.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 0.023 | 130.2 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.028 | 179.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.028 | 179.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.037 | 73.4 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.049 | 323.1 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.050 | 286.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.058 | 171.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.059 | 171.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.060 | 195.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.076 | 171.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.077 | 161.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 0.082 | 130.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 0.083 | 217.0 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.085 | 179.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 0.090 | 143.4 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.091 | 318.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.091 | 215.1 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.092 | 122.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.097 | 323.1 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.098 | 323.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.098 | 161.6 |
Au (mp-81) | <1 1 1> | <0 1 1> | 0.099 | 303.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.103 | 323.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.106 | 86.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.112 | 269.0 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 0.118 | 217.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.125 | 171.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.126 | 161.6 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 0.132 | 303.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.132 | 220.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 0.141 | 130.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.142 | 143.4 |
BN (mp-984) | <0 0 1> | <0 1 1> | 0.142 | 43.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.144 | 171.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 0.152 | 260.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 0.153 | 260.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.156 | 171.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 0.158 | 143.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.159 | 239.9 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.165 | 71.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.169 | 143.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.170 | 322.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.175 | 35.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.178 | 191.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.179 | 171.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.188 | 96.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
188 | 76 | 106 | 0 | 0 | 0 |
76 | 199 | 121 | 0 | 0 | 0 |
106 | 121 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | 0.2 | -5.7 | 0 | 0 | 0 |
0.2 | 9.1 | -6.9 | 0 | 0 | 0 |
-5.7 | -6.9 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 21.7 | 0 | 0 |
0 | 0 | 0 | 0 | 23.3 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Shear Modulus GV37 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy1.35 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YMg6Ni (mp-1099266) | 0.5882 | 0.152 | 3 |
VIr (mp-982070) | 0.4591 | 0.012 | 2 |
NpSi (mp-20765) | 0.5929 | 0.280 | 2 |
MgPd2 (mp-12741) | 0.3212 | 0.000 | 2 |
ZrSn (mp-1094544) | 0.5135 | 0.231 | 2 |
MgBi (mp-1038970) | 0.5556 | 0.151 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Pd |
Final Energy/Atom-4.8865 eV |
Corrected Energy-58.6384 eV
-58.6384 eV = -58.6384 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)