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-2.527 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.113 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 265.9 |
C (mp-48) | <1 0 0> | <1 1 0> | 134.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 325.0 |
C (mp-48) | <1 1 0> | <1 1 0> | 134.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 99.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 147.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 298.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 236.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 190.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 285.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 190.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 265.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 147.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 265.9 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 298.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 236.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 325.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 206.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 134.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 285.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 134.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 88.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 118.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 190.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 325.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 177.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 88.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 354.5 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 298.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 295.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 295.4 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 99.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 236.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 236.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | -2 | 3 | 0 | 0 | 0 |
-2 | 33 | 3 | 0 | 0 | 0 |
3 | 3 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31.1 | 1.9 | -3.6 | 0 | 0 | 0 |
1.9 | 31.1 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 34.4 | 0 | 0 | 0 |
0 | 0 | 0 | 142.3 | 0 | 0 |
0 | 0 | 0 | 0 | 142.3 | 0 |
0 | 0 | 0 | 0 | 0 | 202.1 |
Shear Modulus GV10 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR12 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy1.11 |
Poisson's Ratio0.19 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.52 | 0.00 | 0.00 |
0.00 | 2.52 | 0.00 |
0.00 | 0.00 | 2.52 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.78 | 0.00 | 0.00 |
0.00 | 11.78 | 0.00 |
0.00 | 0.00 | 6.11 |
Polycrystalline dielectric constant
εpoly∞
2.52
|
Polycrystalline dielectric constant
εpoly
9.89
|
Refractive Index n1.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2ZnF4 (mp-9583) | 0.0373 | 0.000 | 3 |
K4Br2O (mp-28627) | 0.0417 | 0.000 | 3 |
Ba2SnO4 (mp-3359) | 0.0401 | 0.000 | 3 |
Sr2TiO4 (mp-5532) | 0.0497 | 0.000 | 3 |
Cs2YbCl4 (mp-1078265) | 0.0032 | 0.000 | 3 |
Pr2AlNO3 (mp-1025277) | 0.5514 | 0.071 | 4 |
Ce2AlNO3 (mp-1025275) | 0.4246 | 0.101 | 4 |
Eu2AlNO3 (mp-1025206) | 0.3360 | 0.117 | 4 |
Rb2Cr(BrCl)2 (mp-1025321) | 0.2663 | 0.010 | 4 |
Nd2AlNO3 (mp-546679) | 0.5788 | 0.077 | 4 |
SrLiLa3MnO8 (mp-767057) | 0.6075 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.4827 | 0.025 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.7115 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.7117 | 0.024 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.4092 | 0.012 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ca_sv Cl |
Final Energy/Atom-3.7861 eV |
Corrected Energy-26.5029 eV
-26.5029 eV = -26.5029 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)