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-2.047 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. |
Density1.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.482 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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> | <1 1 0> | 248.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 248.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 248.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 332.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 248.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 165.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 323.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 231.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 209.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 167.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 292.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 194.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 209.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 292.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 199.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 231.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 66.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 332.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 266.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 207.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 207.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 92.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 292.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 332.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 167.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 231.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 278.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 258.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 194.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 323.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 209.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 129.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 258.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 209.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 308.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 82.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 278.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 332.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 310.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 155.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 66.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 167.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 292.7 |
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.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.90 | 0.00 | 0.00 |
0.00 | 1.86 | 0.00 |
0.00 | 0.00 | 1.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.30 | 0.00 | 0.00 |
0.00 | 5.67 | 0.00 |
0.00 | 0.00 | 5.67 |
Polycrystalline dielectric constant
εpoly∞
1.87
|
Polycrystalline dielectric constant
εpoly
6.22
|
Refractive Index n1.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb2S2O9 (mp-638424) | 0.6271 | 0.000 | 3 |
V2SO8 (mp-770164) | 0.6035 | 0.068 | 3 |
Zn(HO)2 (mp-697146) | 0.5836 | 0.013 | 3 |
AlPI8 (mp-568423) | 0.6232 | 0.000 | 3 |
Si2H6O (mp-27949) | 0.5490 | 0.050 | 3 |
H6S(NO2)2 (mp-23991) | 0.5191 | 0.085 | 4 |
H4NClO4 (mp-706586) | 0.2715 | 0.349 | 4 |
BH5(NF2)2 (mp-706612) | 0.4829 | 0.102 | 4 |
PH6NO4 (mp-604120) | 0.5138 | 0.054 | 4 |
H5N2ClO4 (mp-24370) | 0.4767 | 0.455 | 4 |
CrO3 (mp-779986) | 0.5566 | 0.096 | 2 |
CrO3 (mp-779941) | 0.5876 | 0.075 | 2 |
Tc2O7 (mp-27485) | 0.6444 | 0.000 | 2 |
CrO3 (mp-772550) | 0.5376 | 0.058 | 2 |
CrO3 (mp-510421) | 0.6804 | 0.044 | 2 |
FeBN3O3F4 (mp-631397) | 0.4569 | 0.421 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.6734 | 0.088 | 5 |
PH4N(OF)2 (mp-706976) | 0.5600 | 0.000 | 5 |
PH4SNO2 (mp-695948) | 0.6985 | 0.000 | 5 |
Cr3H24C8(NO5)2 (mp-744862) | 0.5856 | 0.347 | 5 |
H8C3SN(OF)3 (mp-23777) | 0.6904 | 0.245 | 6 |
AlH14C4NOF4 (mp-572874) | 0.6919 | 0.180 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H N F |
Final Energy/Atom-5.3743 eV |
Corrected Energy-214.9716 eV
-214.9716 eV = -214.9716 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)