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-0.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density1.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgH2 |
Band Gap3.635 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.002 | 171.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.002 | 177.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.003 | 253.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.005 | 253.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.006 | 53.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 1> | 0.010 | 198.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.011 | 80.2 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.014 | 145.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.014 | 122.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.015 | 145.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.016 | 212.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.016 | 212.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.017 | 133.6 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.018 | 212.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.020 | 213.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.020 | 53.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 0.021 | 132.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.021 | 49.0 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.022 | 34.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.022 | 213.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.024 | 69.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.024 | 173.7 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.026 | 108.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 0.027 | 99.2 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.028 | 231.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.028 | 139.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.029 | 243.2 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.030 | 104.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.030 | 213.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.030 | 139.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.031 | 244.3 |
GaTe (mp-542812) | <1 1 0> | <0 1 0> | 0.031 | 195.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.032 | 244.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 0.032 | 171.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.032 | 69.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.034 | 80.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.034 | 139.0 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 1> | 0.036 | 297.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 0.038 | 297.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 1> | 0.039 | 297.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.039 | 139.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.040 | 297.6 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.041 | 297.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.043 | 133.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.043 | 139.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.044 | 133.6 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 0.045 | 231.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 0.047 | 104.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.050 | 293.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.051 | 104.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 19 | 34 | 0 | 0 | 0 |
19 | 85 | 32 | 0 | 0 | 0 |
34 | 32 | 78 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.9 | -0.9 | -4.8 | 0 | 0 | 0 |
-0.9 | 14 | -5.2 | 0 | 0 | 0 |
-4.8 | -5.2 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | 26.4 | 0 | 0 |
0 | 0 | 0 | 0 | 27.6 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Shear Modulus GV33 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.09 | 0.00 | 0.00 |
0.00 | 4.09 | 0.00 |
0.00 | 0.00 | 3.99 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.99 | 0.00 | 0.00 |
0.00 | 11.12 | 0.00 |
0.00 | 0.00 | 11.00 |
Polycrystalline dielectric constant
εpoly∞
4.05
|
Polycrystalline dielectric constant
εpoly
11.04
|
Refractive Index n2.01 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaGaO4 (mp-753378) | 0.2391 | 0.036 | 3 |
Hf3SnO8 (mp-761842) | 0.1400 | 0.026 | 3 |
TaFeO4 (mp-39933) | 0.2242 | 0.034 | 3 |
TaFeO4 (mp-769889) | 0.2240 | 0.000 | 3 |
TaFeO4 (mp-694839) | 0.2316 | 0.034 | 3 |
AlCr(WO4)2 (mvc-684) | 0.3212 | 0.046 | 4 |
AlV(WO4)2 (mvc-704) | 0.2771 | 0.014 | 4 |
AlFe(WO4)2 (mvc-836) | 0.2883 | 0.266 | 4 |
TaAl(WO4)2 (mvc-640) | 0.2942 | 0.088 | 4 |
MnAl(WO4)2 (mvc-648) | 0.3270 | 0.062 | 4 |
ZnF2 (mp-7709) | 0.1627 | 0.006 | 2 |
MnF2 (mp-622966) | 0.1029 | 0.009 | 2 |
PbO2 (mp-20633) | 0.2034 | 0.006 | 2 |
MnF2 (mp-556585) | 0.0902 | 0.009 | 2 |
SnO2 (mp-12978) | 0.1375 | 0.018 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H |
Final Energy/Atom-2.9696 eV |
Corrected Energy-35.6356 eV
-35.6356 eV = -35.6356 eV (uncorrected energy)
|
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)