Final Magnetic Moment0.001 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-2.597 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiZnPO4 + NaPO3 |
Band Gap4.238 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 MauguinC2221 [20] |
HallC 2c 2 |
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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 94.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 341.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 286.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 341.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 341.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 283.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 243.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 94.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 283.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 125.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 292.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 243.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 286.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 341.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 95.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 243.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 97.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 243.6 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 283.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 341.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 97.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 243.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 48.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 286.3 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 286.3 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 283.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 341.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 146.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 283.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 243.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 283.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 97.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 341.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 97.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 97.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 283.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 190.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 283.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 243.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 341.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 341.1 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 107.1 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 283.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 95.4 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.13250 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.06413 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.05505 |
Piezoelectric Modulus ‖eij‖max0.13250 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.49 | 0.00 | 0.00 |
0.00 | 2.60 | 0.00 |
0.00 | 0.00 | 2.49 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.70 | 0.00 | 0.00 |
0.00 | 6.70 | 0.00 |
0.00 | 0.00 | 5.51 |
Polycrystalline dielectric constant
εpoly∞
2.52
|
Polycrystalline dielectric constant
εpoly
6.63
|
Refractive Index n1.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3(AsO4)2 (mp-770734) | 0.5680 | 0.043 | 3 |
CuB4O7 (mp-555093) | 0.5513 | 0.047 | 3 |
ZnB4O7 (mp-558690) | 0.6090 | 0.058 | 3 |
Ni3(PO4)2 (mp-771911) | 0.6018 | 0.038 | 3 |
NiB4O7 (mp-566135) | 0.6227 | 0.012 | 3 |
LiMnPO4 (mp-859138) | 0.4882 | 0.090 | 4 |
LiNiPO4 (mp-766651) | 0.4804 | 0.083 | 4 |
LiFeSiO4 (mp-762686) | 0.4663 | 0.088 | 4 |
LiNiPO4 (mp-772673) | 0.3798 | 0.058 | 4 |
BaZn2Si2O7 (mp-560441) | 0.4245 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Li_sv Zn P O |
Final Energy/Atom-6.3497 eV |
Corrected Energy-162.2238 eV
-162.2238 eV = -152.3917 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
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)