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-0.602 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.967 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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> | <0 0 1> | 176.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 119.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 318.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 260.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 286.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 239.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 100.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 235.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 318.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 200.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 198.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 159.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 332.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 279.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 198.2 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 159.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 286.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 283.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 239.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 220.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 330.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 119.6 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 260.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 279.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 235.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 330.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 232.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 239.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 159.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 232.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 160.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 100.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 132.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 67.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 220.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 286.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 283.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 298.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 99.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 99.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 220.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 330.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 188.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 156.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 330.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.12694 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01589 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.52364 |
Piezoelectric Modulus ‖eij‖max0.52364 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.53 | 0.00 | 0.00 |
0.00 | 3.75 | 0.00 |
0.00 | 0.00 | 3.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.90 | 0.00 | 0.00 |
0.00 | 6.96 | 0.00 |
0.00 | 0.00 | 7.68 |
Polycrystalline dielectric constant
εpoly∞
3.74
|
Polycrystalline dielectric constant
εpoly
6.85
|
Refractive Index n1.93 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4N2O3 (mp-24834) | 0.6507 | 0.160 | 3 |
PH4N3 (mp-28892) | 0.6393 | 0.000 | 3 |
PHN2 (mp-35220) | 0.3678 | 0.002 | 3 |
H4N2O3 (mp-707104) | 0.6214 | 0.170 | 3 |
Mg4N6O19 (mp-779162) | 0.6810 | 0.091 | 3 |
SrAlBO4 (mp-21563) | 0.5843 | 0.069 | 4 |
Li2H2SO5 (mp-23849) | 0.5589 | 0.011 | 4 |
Li2H2SeO5 (mp-24165) | 0.5837 | 0.009 | 4 |
Sn2PCO6 (mp-559291) | 0.5949 | 0.028 | 4 |
BH2OF3 (mp-707009) | 0.6010 | 0.000 | 4 |
C2F (mp-683965) | 0.7231 | 0.243 | 2 |
SiO2 (mp-673168) | 0.7398 | 0.681 | 2 |
C37F21 (mp-555948) | 0.7418 | 0.233 | 2 |
LiZnAsH2O5 (mp-774651) | 0.5680 | 0.022 | 5 |
LiFePH2O5 (mp-850403) | 0.5818 | 0.198 | 5 |
LiTlPHO3 (mp-772968) | 0.5050 | 0.007 | 5 |
LiAlSiH2O5 (mp-697020) | 0.5299 | 0.013 | 5 |
LiH2SNO3 (mp-699450) | 0.5731 | 0.128 | 5 |
GaGe5H6C4NO12 (mp-684743) | 0.6499 | 0.316 | 6 |
NaSnPHO4F (mp-766448) | 0.6414 | 0.015 | 6 |
HC2S2N(O2F3)2 (mp-707466) | 0.6542 | 0.218 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.6487 | 0.009 | 6 |
KP2H8SN7O2 (mp-707368) | 0.6614 | 0.071 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.7191 | 0.403 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.7468 | 0.343 | 7 |
LiBeH8CNOF4 (mp-560581) | 0.7432 | 0.038 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.6910 | 0.160 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N |
Final Energy/Atom-6.7416 eV |
Corrected Energy-107.8649 eV
-107.8649 eV = -107.8649 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)