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-3.352 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.944 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
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> | <1 0 0> | 198.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 217.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 303.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 112.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 277.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 217.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 217.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 248.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 86.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 316.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 158.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 176.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 302.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 158.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 347.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 319.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 124.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 86.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 130.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 142.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 217.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 303.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 237.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 173.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 217.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 231.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 195.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 198.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 130.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 316.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 337.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 277.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 277.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
281 | 116 | 78 | 0 | 0 | 0 |
116 | 281 | 78 | 0 | 0 | 0 |
78 | 78 | 110 | 0 | 0 | 0 |
0 | 0 | 0 | 90 | 0 | 0 |
0 | 0 | 0 | 0 | 90 | 0 |
0 | 0 | 0 | 0 | 0 | 111 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -1.3 | -2.5 | 0 | 0 | 0 |
-1.3 | 4.8 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 12.6 | 0 | 0 | 0 |
0 | 0 | 0 | 11.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Shear Modulus GV85 GPa |
Bulk Modulus KV135 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR103 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy1.17 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.28 | 0.00 | 0.00 |
0.00 | 4.28 | -0.00 |
0.00 | -0.00 | 4.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
19.49 | 0.00 | 0.00 |
0.00 | 19.49 | -0.00 |
0.00 | -0.00 | 37.51 |
Polycrystalline dielectric constant
εpoly∞
4.26
|
Polycrystalline dielectric constant
εpoly
25.50
|
Refractive Index n2.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuAgS2 (mp-676410) | 0.1143 | 0.013 | 3 |
LiCrO2 (mp-762454) | 0.2032 | 0.038 | 3 |
ErAgS2 (mp-36029) | 0.1800 | 0.012 | 3 |
NaYbO2 (mp-756878) | 0.2503 | 0.098 | 3 |
LiTaN2 (mp-1029625) | 0.1746 | 0.000 | 3 |
Li2CrFeO4 (mp-771605) | 0.1918 | 1.035 | 4 |
Li2VCrO4 (mp-775047) | 0.1266 | 0.036 | 4 |
Li2MnCrO4 (mp-773308) | 0.2154 | 0.035 | 4 |
Li2CrCoO4 (mp-770000) | 0.1265 | 0.087 | 4 |
Li2CoNiO4 (mp-761608) | 0.2269 | 0.088 | 4 |
NaTe3 (mp-28478) | 0.5201 | 0.000 | 2 |
Te2Au (mp-567525) | 0.7303 | 0.018 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sc_sv O |
Final Energy/Atom-7.5354 eV |
Corrected Energy-63.0927 eV
-63.0927 eV = -60.2835 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)