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-2.621 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.417 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%)
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.014 | 309.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.014 | 154.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.015 | 103.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.016 | 224.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 0.021 | 272.3 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 0.021 | 90.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.025 | 272.3 |
CaF2 (mp-2741) | <1 0 0> | <0 1 1> | 0.027 | 90.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.032 | 90.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.034 | 309.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.036 | 298.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.036 | 298.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.037 | 272.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.038 | 272.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.040 | 272.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.041 | 309.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.042 | 149.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.045 | 51.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.046 | 181.5 |
BN (mp-984) | <1 0 0> | <0 1 1> | 0.048 | 272.3 |
Si (mp-149) | <1 0 0> | <0 1 1> | 0.051 | 90.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.053 | 154.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 0.053 | 90.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.058 | 154.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.060 | 272.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.062 | 154.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 0.062 | 272.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.063 | 157.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.064 | 51.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.065 | 51.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.069 | 154.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.070 | 149.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.072 | 309.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.074 | 138.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 0.080 | 90.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.086 | 154.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 0.087 | 272.3 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.092 | 128.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.094 | 128.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.096 | 224.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.099 | 257.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.102 | 309.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 1> | 0.103 | 272.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.103 | 309.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.105 | 257.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.106 | 154.7 |
CsI (mp-614603) | <1 0 0> | <0 1 1> | 0.109 | 181.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.110 | 257.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.111 | 154.7 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 0.126 | 224.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
90 | 24 | 33 | 0 | 0 | 0 |
24 | 105 | 14 | 0 | 0 | 0 |
33 | 14 | 78 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -2.4 | -5.3 | 0 | 0 | 0 |
-2.4 | 10.2 | -0.8 | 0 | 0 | 0 |
-5.3 | -0.8 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 75.4 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 43.2 |
Shear Modulus GV25 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.07946 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.09464 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.05649 |
Piezoelectric Modulus ‖eij‖max0.09464 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.27 | 0.00 | 0.00 |
0.00 | 2.34 | 0.00 |
0.00 | 0.00 | 2.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.01 | 0.00 | 0.00 |
0.00 | 7.36 | 0.00 |
0.00 | 0.00 | 6.03 |
Polycrystalline dielectric constant
εpoly∞
2.29
|
Polycrystalline dielectric constant
εpoly
6.47
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Si2O5 (mp-3193) | 0.5947 | 0.000 | 3 |
Na2Ge2O5 (mp-780053) | 0.6047 | 0.020 | 3 |
Na5P3O10 (mp-3928) | 0.5820 | 0.000 | 3 |
Na2Ge2O5 (mp-772811) | 0.5859 | 0.019 | 3 |
Na2Ge2O5 (mp-771248) | 0.5625 | 0.022 | 3 |
Li2V(PO4)2 (mp-565958) | 0.4832 | 0.053 | 4 |
Li2Cr3Si3O10 (mp-761642) | 0.4759 | 0.368 | 4 |
LiNi4(PO4)3 (mp-761496) | 0.5001 | 0.199 | 4 |
Li2V(PO4)2 (mp-32525) | 0.4733 | 0.053 | 4 |
V2Zn(PO4)2 (mvc-10167) | 0.4640 | 0.075 | 4 |
Na2LiVPO6 (mp-763825) | 0.6116 | 0.094 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.6463 | 0.319 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6453 | 0.120 | 5 |
CuAg7As4ClO14 (mp-653450) | 0.6551 | 0.015 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P O |
Final Energy/Atom-6.1438 eV |
Corrected Energy-339.1407 eV
-339.1407 eV = -319.4766 eV (uncorrected energy) - 19.6641 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)