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-1.532 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.060 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 247.9 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 139.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 225.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 260.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.6 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 278.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 195.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 165.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 206.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 292.6 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 332.2 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 324.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 246.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 162.4 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 124.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 246.7 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 162.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 260.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 250.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 207.6 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 316.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 253.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 275.7 |
Te2Mo (mp-602) | <1 1 1> | <0 1 -1> | 290.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 162.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 227.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 357.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 278.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 271.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 225.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 289.2 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 324.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 125.3 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 118.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 225.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 208.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 206.6 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 236.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 208.9 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 290.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 216.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 165.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 325.1 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 271.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 289.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 357.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 246.7 |
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) |
||
---|---|---|
2.86 | 0.05 | -0.02 |
0.05 | 2.89 | 0.06 |
-0.02 | 0.06 | 2.75 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.82 | -0.78 | -0.66 |
-0.78 | 9.81 | 0.72 |
-0.66 | 0.72 | 8.35 |
Polycrystalline dielectric constant
εpoly∞
2.83
|
Polycrystalline dielectric constant
εpoly
8.99
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrPO4 (mp-850489) | 0.7371 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.7449 | 0.555 | 3 |
YCr3O9 (mvc-15235) | 0.6410 | 0.171 | 3 |
CrPO4 (mp-767021) | 0.7226 | 0.064 | 3 |
Mg3P2(HO)16 (mp-766572) | 0.5413 | 0.021 | 4 |
ScP(H2O3)2 (mp-543042) | 0.5809 | 0.000 | 4 |
MnH5SO7 (mp-744256) | 0.5559 | 0.127 | 4 |
FeP(H2O3)2 (mp-542760) | 0.5703 | 0.172 | 4 |
ZnH8SO8 (mp-24708) | 0.5756 | 0.016 | 4 |
Mg2Cu2P2(H4O5)3 (mp-759001) | 0.4525 | 0.019 | 5 |
Ca2MgP2(H2O5)2 (mp-23717) | 0.3682 | 0.001 | 5 |
K2Cr2Cd(H2O5)2 (mp-24928) | 0.4724 | 0.000 | 5 |
Li2MnH4(SO5)2 (mp-772240) | 0.4914 | 0.032 | 5 |
Mg2Cu2P2(H4O5)3 (mp-740757) | 0.4642 | 0.021 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.6769 | 0.124 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6432 | 0.000 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.7075 | 0.030 | 6 |
NaMgH4SO6F (mp-766031) | 0.6671 | 0.007 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6813 | 0.000 | 6 |
NaCa2Al2P2H5O11F4 (mp-707176) | 0.6749 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn H Se O |
Final Energy/Atom-5.0212 eV |
Corrected Energy-102.2737 eV
Uncorrected energy = -95.4037 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -102.2737 eV
|
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)