Final Magnetic Moment0.003 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-0.147 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. |
Density2.96 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†
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.003 | 61.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.003 | 61.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.004 | 130.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.005 | 215.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.005 | 267.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.009 | 267.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.011 | 267.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.012 | 61.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.012 | 61.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.017 | 214.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.026 | 30.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.032 | 207.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 0 0> | 0.033 | 185.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.034 | 215.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.034 | 267.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.040 | 207.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.045 | 309.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.045 | 107.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.046 | 305.3 |
CsI (mp-614603) | <1 1 1> | <1 0 0> | 0.047 | 215.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.048 | 305.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.053 | 107.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.055 | 214.3 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.062 | 276.4 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.063 | 87.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.063 | 214.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.065 | 87.2 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.068 | 61.7 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.074 | 276.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.079 | 267.9 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.086 | 87.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.095 | 123.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.096 | 130.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.099 | 30.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.101 | 308.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.101 | 87.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.104 | 214.3 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.105 | 92.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.105 | 123.4 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.105 | 261.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.111 | 305.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.114 | 215.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.115 | 92.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.116 | 267.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.118 | 215.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.126 | 277.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.130 | 267.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.133 | 61.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.133 | 185.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.134 | 185.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
243 | 59 | 59 | 0 | 0 | 0 |
59 | 370 | -7 | 0 | 0 | 0 |
59 | -7 | 370 | 0 | 0 | 0 |
0 | 0 | 0 | 125 | 0 | 0 |
0 | 0 | 0 | 0 | 144 | 0 |
0 | 0 | 0 | 0 | 0 | 144 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 2.8 | 0.2 | 0 | 0 | 0 |
-0.7 | 0.2 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 6.9 | 0 |
0 | 0 | 0 | 0 | 0 | 6.9 |
Shear Modulus GV141 GPa |
Bulk Modulus KV134 GPa |
Shear Modulus GR135 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH138 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.12 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y(Al2Cu)4 (mp-11029) | 0.2276 | 0.000 | 3 |
Dy(Al2Cu)4 (mp-984726) | 0.2242 | 0.000 | 3 |
Tm(Al2Cu)4 (mp-865864) | 0.2260 | 0.000 | 3 |
Ca(Al2Cu)4 (mp-10877) | 0.1759 | 0.000 | 3 |
Ce(Al2Cu)4 (mp-20003) | 0.2035 | 0.000 | 3 |
YZn12 (mp-30886) | 0.1381 | 0.000 | 2 |
ErZn12 (mp-30614) | 0.1234 | 0.000 | 2 |
SmZn12 (mp-30870) | 0.1416 | 0.000 | 2 |
TaBe12 (mp-567842) | 0.0423 | 0.000 | 2 |
ScZn12 (mp-11567) | 0.1495 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Nb_pv |
Final Energy/Atom-4.3760 eV |
Corrected Energy-56.8880 eV
-56.8880 eV = -56.8880 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)