Final Magnetic Moment0.001 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-0.017 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. |
Density1.98 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.000 | 145.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.008 | 145.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.014 | 117.3 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 0.016 | 182.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.017 | 56.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 0.022 | 182.0 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.027 | 281.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.031 | 182.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.031 | 145.6 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.031 | 100.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.035 | 336.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.035 | 265.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.041 | 257.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.043 | 145.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.044 | 145.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.046 | 315.2 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.046 | 268.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.046 | 132.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.047 | 211.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.051 | 208.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.054 | 89.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.060 | 52.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.060 | 298.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.061 | 130.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.073 | 187.7 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.076 | 156.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.080 | 104.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.082 | 187.7 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.082 | 234.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.082 | 234.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 0.089 | 208.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.091 | 234.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.094 | 99.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.100 | 224.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.101 | 112.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.108 | 190.4 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.109 | 208.0 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.112 | 130.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.117 | 22.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.118 | 56.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.120 | 182.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.121 | 70.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.128 | 281.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.128 | 78.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.129 | 78.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.133 | 280.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.133 | 89.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.140 | 44.8 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.144 | 130.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.146 | 190.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
368 | -10 | 52 | 0 | 0 | 0 |
-10 | 368 | 52 | 0 | 0 | 0 |
52 | 52 | 314 | 0 | 0 | 0 |
0 | 0 | 0 | 170 | 0 | 0 |
0 | 0 | 0 | 0 | 170 | 0 |
0 | 0 | 0 | 0 | 0 | 109 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.8 | 0.1 | -0.5 | 0 | 0 | 0 |
0.1 | 2.8 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 5.9 | 0 | 0 |
0 | 0 | 0 | 0 | 5.9 | 0 |
0 | 0 | 0 | 0 | 0 | 9.2 |
Shear Modulus GV153 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR147 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH150 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.10 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlAu2 (mp-30550) | 0.6898 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv B |
Final Energy/Atom-4.3441 eV |
Corrected Energy-43.4413 eV
-43.4413 eV = -43.4413 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)