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-0.617 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.646 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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) | <1 1 0> | <1 0 0> | 244.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 189.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 140.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 326.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 81.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 54.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 268.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 189.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 186.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 244.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 151.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 108.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 326.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 108.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 191.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 54.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 271.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 244.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 326.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 268.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 151.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 217.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 298.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 352.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 93.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 298.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.9 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 215.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 108.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 93.3 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 189.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 269.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 341.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 244.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 244.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 93.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 189.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 151.9 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 215.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 345.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 135.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
15 | 14 | 14 | 0 | 0 | 0 |
14 | 30 | 36 | 0 | 0 | 0 |
14 | 36 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
106.1 | -21.6 | -21.6 | 0 | 0 | 0 |
-21.6 | -70.0 | 93.8 | 0.0 | 0 | 0 |
-21.6 | 93.8 | -70.0 | -0.0 | 0 | 0 |
0.0 | 0.0 | -0.0 | 146.7 | 0 | 0 |
0 | 0 | 0 | 0 | 347.3 | 0 |
0 | 0 | 0 | 0 | 0 | 347.3 |
Shear Modulus GV3 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy-2.07 |
Poisson's Ratio0.37 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.23 | 0.00 | 0.00 |
0.00 | 3.38 | 0.00 |
0.00 | 0.00 | 3.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.85 | 0.00 | 0.00 |
0.00 | 7.29 | 0.00 |
0.00 | 0.00 | 7.29 |
Polycrystalline dielectric constant
εpoly∞
3.33
|
Polycrystalline dielectric constant
εpoly
6.81
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4NCl (mp-34337) | 0.2654 | 0.000 | 3 |
H4BrN (mp-23675) | 0.1951 | 0.000 | 3 |
H4BrN (mp-36248) | 0.2026 | 0.012 | 3 |
PH4I (mp-24409) | 0.4563 | 0.000 | 3 |
BNF8 (mp-4674) | 0.4413 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.5280 | 0.000 | 4 |
H12AuC4N (mp-697715) | 0.6041 | 0.188 | 4 |
SiC(ClF)3 (mp-554491) | 0.5848 | 0.314 | 4 |
KBCF6 (mp-559721) | 0.6247 | 0.201 | 4 |
H4NClO4 (mp-698084) | 0.5279 | 0.349 | 4 |
Si3Cl8 (mp-27189) | 0.3175 | 0.015 | 2 |
OsO4 (mp-551905) | 0.3511 | 0.001 | 2 |
CBr4 (mp-680422) | 0.3639 | 0.209 | 2 |
CCl4 (mp-1004532) | 0.3535 | 0.000 | 2 |
Ge3Cl8 (mp-29688) | 0.3618 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6859 | 0.141 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4968 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6643 | 0.587 | 5 |
H12C4NClO4 (mp-24767) | 0.4886 | 0.555 | 5 |
AgH4WS4N (mp-643431) | 0.6570 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7333 | 0.114 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7322 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H I N |
Final Energy/Atom-4.3553 eV |
Corrected Energy-52.2636 eV
-52.2636 eV = -52.2636 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)