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-3.494 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.099 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 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 124.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 333.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 333.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 298.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 291.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 215.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 206.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 312.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 287.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 145.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 104.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 353.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 287.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 298.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 353.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 287.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 270.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 333.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 312.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 312.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 287.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 353.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 198.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 206.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 97.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 333.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 194.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 291.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 291.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 275.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 287.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 275.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 275.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 83.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 275.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 68.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
76 | 34 | 28 | 0 | 0 | 0 |
34 | 76 | 28 | 0 | 0 | 0 |
28 | 28 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.1 | -5.6 | -6.9 | 0 | 0 | 0 |
-5.6 | 18.1 | -6.9 | 0 | 0 | 0 |
-6.9 | -6.9 | 27.4 | 0 | 0 | 0 |
0 | 0 | 0 | 91.2 | 0 | 0 |
0 | 0 | 0 | 0 | 91.2 | 0 |
0 | 0 | 0 | 0 | 0 | 71.9 |
Shear Modulus GV15 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.26 | 0.00 | -0.00 |
0.00 | 2.26 | -0.00 |
-0.00 | -0.00 | 2.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.33 | 0.00 | -0.00 |
0.00 | 12.33 | -0.00 |
-0.00 | -0.00 | 8.66 |
Polycrystalline dielectric constant
εpoly∞
2.27
|
Polycrystalline dielectric constant
εpoly
11.10
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2YbH4 (mp-1025273) | 0.0850 | 0.027 | 3 |
Na4Br2O (mp-28599) | 0.0725 | 0.000 | 3 |
K2MgF4 (mp-31212) | 0.0263 | 0.000 | 3 |
Cs2CaH4 (mp-697133) | 0.1041 | 0.000 | 3 |
Rb2CaH4 (mp-24517) | 0.0982 | 0.009 | 3 |
Pr2AlNO3 (mp-1025277) | 0.5360 | 0.071 | 4 |
Ce2AlNO3 (mp-1025275) | 0.4133 | 0.101 | 4 |
Eu2AlNO3 (mp-1025206) | 0.3766 | 0.117 | 4 |
Rb2Cr(BrCl)2 (mp-1025321) | 0.3140 | 0.010 | 4 |
Nd2AlNO3 (mp-546679) | 0.5613 | 0.077 | 4 |
SrLiLa3MnO8 (mp-767057) | 0.6363 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.4798 | 0.025 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.7273 | 0.073 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.7024 | 0.010 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.4145 | 0.012 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ca_sv F |
Final Energy/Atom-4.8481 eV |
Corrected Energy-33.9367 eV
-33.9367 eV = -33.9367 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)