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-0.435 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. |
Density1.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.202 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/mcm [140] |
Hall-I 4 2c |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 179.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 134.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 224.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 295.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 314.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 222.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 297.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 297.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 179.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 224.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 308.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 192.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 134.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 192.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 179.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 148.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 269.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 346.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 297.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 179.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.0 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 297.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 254.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 269.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 254.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 297.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 192.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 192.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 224.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 254.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 44.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 192.7 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 177.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 314.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 314.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 177.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 224.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 224.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 192.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 192.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 224.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 16 | 9 | 0 | 0 | 0 |
16 | 41 | 9 | 0 | 0 | 0 |
9 | 9 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29 | -9.9 | -5.1 | 0 | 0 | 0 |
-9.9 | 29 | -5.1 | 0 | 0 | 0 |
-5.1 | -5.1 | 33.3 | 0 | 0 | 0 |
0 | 0 | 0 | 128 | 0 | 0 |
0 | 0 | 0 | 0 | 128 | 0 |
0 | 0 | 0 | 0 | 0 | 56.5 |
Shear Modulus GV12 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.70 | -0.00 | -0.00 |
-0.00 | 2.70 | 0.00 |
-0.00 | 0.00 | 2.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.56 | -0.00 | -0.00 |
-0.00 | 6.56 | 0.00 |
-0.00 | 0.00 | 5.51 |
Polycrystalline dielectric constant
εpoly∞
2.47
|
Polycrystalline dielectric constant
εpoly
6.21
|
Refractive Index n1.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KHF2 (mp-23846) | 0.1476 | 0.000 | 3 |
CsSrN9 (mp-29228) | 0.5740 | 0.008 | 3 |
CsHF2 (mp-24668) | 0.2774 | 0.000 | 3 |
RbHF2 (mp-29764) | 0.1784 | 0.000 | 3 |
RbHF2 (mp-677103) | 0.2376 | 0.002 | 3 |
KCSN (mp-6511) | 0.5016 | 0.004 | 4 |
PbC2(SN)2 (mp-20605) | 0.6205 | 0.139 | 4 |
EuC2(SN)2 (mp-22175) | 0.6698 | 0.073 | 4 |
SrC2(SN)2 (mp-10927) | 0.6578 | 0.032 | 4 |
BaC2(SN)2 (mp-10928) | 0.6094 | 0.016 | 4 |
CaN6 (mp-676) | 0.5553 | 0.000 | 2 |
CsN3 (mp-510557) | 0.1281 | 0.000 | 2 |
AgN3 (mp-571297) | 0.4631 | 0.357 | 2 |
RbN3 (mp-743) | 0.0534 | 0.000 | 2 |
TlN3 (mp-870) | 0.0411 | 0.041 | 2 |
RbBiC4(SN)4 (mp-647987) | 0.7453 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv N |
Final Energy/Atom-6.6771 eV |
Corrected Energy-53.4165 eV
-53.4165 eV = -53.4165 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)