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-1.558 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(HO)2 + Mg2Te3O8 + H2O |
Band Gap4.465 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 212.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 70.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 283.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 283.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 70.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 70.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 245.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 70.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 212.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 81.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 212.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 283.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 212.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 283.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 283.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 70.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 212.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 163.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 212.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 283.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 70.9 |
C (mp-48) | <0 0 1> | <1 0 1> | 216.4 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 212.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 163.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 283.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 141.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 245.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 163.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 283.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 158.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 283.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 216.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 212.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 283.6 |
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) |
|||||
---|---|---|---|---|---|
0.11475 | -0.11475 | 0.00000 | 0.04272 | -0.07206 | -0.05434 |
-0.05434 | 0.05434 | 0.00000 | -0.07206 | -0.04272 | -0.11475 |
-0.12150 | -0.12150 | 0.58608 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.61075 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-2.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.64 | 0.00 | -0.00 |
-0.00 | 2.64 | 0.00 |
-0.00 | 0.00 | 2.48 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.55 | 0.00 | -0.00 |
-0.00 | 5.55 | 0.00 |
-0.00 | 0.00 | 5.17 |
Polycrystalline dielectric constant
εpoly∞
2.58
|
Polycrystalline dielectric constant
εpoly
5.42
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NiH12SO9 (mp-767357) | 0.4232 | 0.033 | 4 |
MgH12SeO9 (mp-504894) | 0.2585 | 0.000 | 4 |
MgH12SO9 (mp-23887) | 0.4286 | 0.014 | 4 |
MgH14SO11 (mp-24396) | 0.5538 | 0.012 | 4 |
NiH14SO11 (mp-25786) | 0.5330 | 0.017 | 4 |
CdGaH14O7F5 (mp-561283) | 0.5301 | 0.000 | 5 |
LiMnP(H6O5)2 (mp-850407) | 0.5875 | 0.143 | 5 |
ZnInH14O7F5 (mp-729903) | 0.5245 | 0.000 | 5 |
RbMgAs(H6O5)2 (mp-559463) | 0.6297 | 0.000 | 5 |
CoNiH24(SO10)2 (mp-542386) | 0.6020 | 0.008 | 5 |
AlCuH28S2ClO22 (mp-706670) | 0.6779 | 0.006 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6080 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Te H O |
Final Energy/Atom-5.1156 eV |
Corrected Energy-123.9797 eV
-123.9797 eV = -117.6591 eV (uncorrected energy) - 6.3206 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)