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-0.278 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. |
Density1.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.900 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0 0> | <0 0 1> | 0.000 | 81.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.001 | 81.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.001 | 54.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.001 | 217.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.002 | 77.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.002 | 57.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.002 | 171.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.002 | 211.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.002 | 217.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.003 | 101.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.004 | 40.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.005 | 162.9 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.005 | 204.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.008 | 153.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 1> | 0.010 | 252.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.010 | 305.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.011 | 272.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.012 | 108.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.012 | 153.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.014 | 264.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.015 | 269.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.016 | 122.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.018 | 173.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.018 | 342.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.020 | 49.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.023 | 112.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.026 | 318.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.026 | 162.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.031 | 195.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.032 | 171.4 |
GaTe (mp-542812) | <1 1 0> | <1 0 1> | 0.036 | 195.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.038 | 171.4 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.038 | 220.4 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.038 | 183.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.039 | 162.9 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.040 | 244.9 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.041 | 220.4 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.041 | 134.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.044 | 153.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.046 | 81.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.046 | 122.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.049 | 217.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.051 | 176.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.051 | 171.4 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.052 | 220.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.054 | 146.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.055 | 101.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.055 | 176.9 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.057 | 146.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.057 | 176.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
132 | 29 | 29 | 0 | 0 | 0 |
29 | 73 | 33 | 0 | 0 | 0 |
29 | 33 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 18.1 | -7.3 | 0 | 0 | 0 |
-2.4 | -7.3 | 18.1 | 0 | 0 | 0 |
0 | 0 | 0 | 19.6 | 0 | 0 |
0 | 0 | 0 | 0 | 27.9 | 0 |
0 | 0 | 0 | 0 | 0 | 27.9 |
Shear Modulus GV37 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.98 | 0.00 | 0.00 |
0.00 | 3.93 | 0.00 |
0.00 | 0.00 | 3.93 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.53 | 0.00 | 0.00 |
0.00 | 11.24 | 0.00 |
0.00 | 0.00 | 11.24 |
Polycrystalline dielectric constant
εpoly∞
3.95
|
Polycrystalline dielectric constant
εpoly
10.34
|
Refractive Index n1.99 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCrO4 (mp-690470) | 0.0503 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0956 | 0.000 | 3 |
FeSbO4 (mp-675127) | 0.0586 | 0.000 | 3 |
CrSbO4 (mp-690095) | 0.1050 | 0.000 | 3 |
Mg(BiO3)2 (mp-28447) | 0.0947 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2335 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2419 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2222 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2317 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2268 | 0.065 | 4 |
MnO2 (mp-714975) | 0.0368 | 0.030 | 2 |
NiF2 (mp-559798) | 0.0289 | 0.000 | 2 |
IrCl2 (mp-862845) | 0.0339 | 0.475 | 2 |
ZnF2 (mp-1873) | 0.0304 | 0.000 | 2 |
HfO2 (mp-776532) | 0.0253 | 0.025 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H |
Final Energy/Atom-2.9703 eV |
Corrected Energy-17.8217 eV
-17.8217 eV = -17.8217 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)