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-1.393 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density1.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaH9O5 |
Band Gap3.829 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 -1 -1> | 257.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 -1 -1> | 257.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 -1 -1> | 257.2 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 177.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 297.5 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 85.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 298.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 330.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 264.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 180.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 201.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 131.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 197.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 330.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 140.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 161.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 241.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 363.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 309.2 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 243.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 210.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 291.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 208.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 268.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 210.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 330.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 231.4 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 298.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 298.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 264.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 281.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 161.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 281.7 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 177.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 256.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 265.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 257.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 298.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 298.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 298.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 139.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 300.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 262.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 201.2 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 213.3 |
CdTe (mp-406) | <1 1 0> | <1 -1 -1> | 257.2 |
TeO2 (mp-2125) | <0 1 1> | <0 1 -1> | 300.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 -1> | 240.1 |
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) |
|||||
---|---|---|---|---|---|
-0.00327 | -0.04694 | -0.01372 | -0.09997 | -0.06162 | -0.11131 |
-0.12655 | -0.16377 | -0.08237 | -0.03349 | 0.02714 | 0.03074 |
-0.07102 | 0.17987 | 0.03547 | 0.33387 | 0.01398 | 0.17347 |
Piezoelectric Modulus ‖eij‖max0.45643 C/m2 |
Crystallographic Direction vmax |
---|
-3.00000 |
1.00000 |
8.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.07 | 0.03 | 0.07 |
0.03 | 2.07 | 0.02 |
0.07 | 0.02 | 2.02 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.18 | 0.38 | -0.89 |
0.38 | 6.37 | 1.41 |
-0.89 | 1.41 | 8.92 |
Polycrystalline dielectric constant
εpoly∞
2.05
|
Polycrystalline dielectric constant
εpoly
8.16
|
Refractive Index n1.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgH8O5 (mp-769295) | 0.5636 | 0.079 | 3 |
CsH5O3 (mp-541005) | 0.5730 | 0.000 | 3 |
Sr(H8O5)2 (mp-625824) | 0.5997 | 0.035 | 3 |
NaH9O5 (mp-625501) | 0.3785 | 0.028 | 3 |
Ag2H16O9 (mp-778019) | 0.5419 | 0.077 | 3 |
CsNa2(H5O3)3 (mp-733457) | 0.5988 | 0.001 | 4 |
Na2Mo(H2O3)2 (mp-603592) | 0.5211 | 0.149 | 4 |
MgH12SO9 (mp-697114) | 0.5293 | 0.312 | 4 |
CaH8(BrO6)2 (mp-745067) | 0.4571 | 0.096 | 4 |
AlH18(BrO6)3 (mp-695979) | 0.6635 | 0.304 | 4 |
Ag2H21N7(ClO4)2 (mp-686742) | 0.6767 | 0.640 | 5 |
KMgH5(SO5)2 (mp-684725) | 0.6460 | 0.764 | 5 |
H6Os5Pt2(CO)17 (mp-720469) | 0.7059 | 0.235 | 5 |
H3Ru3Rh(CO)12 (mp-731160) | 0.7042 | 0.231 | 5 |
H4Ru3C9N2O9 (mp-720439) | 0.5902 | 0.220 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv H O |
Final Energy/Atom-4.8396 eV |
Corrected Energy-152.2094 eV
-152.2094 eV = -145.1865 eV (uncorrected energy) - 7.0229 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)