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-1.193 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.033 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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 294.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 184.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 200.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 250.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 198.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 339.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 257.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 305.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 237.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 250.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 331.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 147.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 237.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 300.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 110.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 294.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 294.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 221.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 169.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 294.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 237.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 300.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 331.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 257.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 184.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 110.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 331.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 271.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.5 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 294.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.4 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 294.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 110.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 339.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 305.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 294.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 73.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 237.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 339.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 147.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 294.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 257.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 294.8 |
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) |
||
---|---|---|
4.07 | 0.00 | 0.00 |
0.00 | 4.61 | 0.00 |
0.00 | 0.00 | 3.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.63 | 0.00 | 0.00 |
0.00 | 12.93 | 0.00 |
0.00 | 0.00 | 10.95 |
Polycrystalline dielectric constant
εpoly∞
4.17
|
Polycrystalline dielectric constant
εpoly
11.50
|
Refractive Index n2.04 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyHO2 (mp-777422) | 0.5961 | 0.008 | 3 |
TmHO2 (mp-768422) | 0.5913 | 0.011 | 3 |
HoHO2 (mp-755543) | 0.5966 | 0.022 | 3 |
YHO2 (mp-754117) | 0.5858 | 0.019 | 3 |
LuHO2 (mp-753947) | 0.6020 | 0.012 | 3 |
CuHOF (mp-24242) | 0.7468 | 0.000 | 4 |
NaCSN (mp-6633) | 0.6388 | 0.000 | 4 |
Sr2BN2F (mp-10234) | 0.1876 | 0.000 | 4 |
Ca2BN2F (mp-10233) | 0.0676 | 0.000 | 4 |
LiEu4C3(IN2)3 (mp-638276) | 0.6346 | 0.003 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv B H N |
Final Energy/Atom-6.1651 eV |
Corrected Energy-147.9616 eV
-147.9616 eV = -147.9616 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)