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-1.367 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.031 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.006 | 293.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.008 | 310.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 0.011 | 211.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 0.016 | 160.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.022 | 229.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.022 | 229.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.029 | 80.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.041 | 213.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.042 | 261.7 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.048 | 211.2 |
C (mp-66) | <1 0 0> | <0 1 1> | 0.051 | 126.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.074 | 294.5 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 0.076 | 138.1 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.077 | 218.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.084 | 240.4 |
Au (mp-81) | <1 0 0> | <0 1 1> | 0.094 | 211.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.118 | 133.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.120 | 172.7 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.121 | 87.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.126 | 133.6 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.127 | 131.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.129 | 34.5 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.138 | 131.0 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 0.142 | 253.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.142 | 142.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.149 | 53.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.149 | 218.2 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.153 | 305.6 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.155 | 272.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.155 | 172.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.155 | 172.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.159 | 32.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.160 | 43.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.160 | 310.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.163 | 80.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.165 | 190.3 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.165 | 142.7 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.166 | 103.6 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.166 | 53.4 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 0.172 | 253.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.185 | 138.1 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.188 | 142.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.195 | 211.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 0.200 | 138.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.201 | 218.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.203 | 138.1 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.213 | 262.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.227 | 261.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.227 | 187.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 0.227 | 337.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
306 | 139 | 70 | 0 | 0 | 0 |
139 | 299 | 109 | 0 | 0 | 0 |
70 | 109 | 318 | 0 | 0 | 0 |
0 | 0 | 0 | 120 | 0 | 0 |
0 | 0 | 0 | 0 | 84 | 0 |
0 | 0 | 0 | 0 | 0 | 128 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.8 | -0.3 | 0 | 0 | 0 |
-1.8 | 4.6 | -1.2 | 0 | 0 | 0 |
-0.3 | -1.2 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 8.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.9 | 0 |
0 | 0 | 0 | 0 | 0 | 7.8 |
Shear Modulus GV107 GPa |
Bulk Modulus KV173 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH173 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.42773 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.28298 | 0.00000 | 0.00000 |
-0.53780 | -0.73397 | 1.33049 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.61188 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.38 | 0.00 | 0.00 |
0.00 | 4.31 | 0.00 |
0.00 | 0.00 | 4.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.62 | 0.00 | 0.00 |
0.00 | 7.98 | 0.00 |
0.00 | 0.00 | 9.83 |
Polycrystalline dielectric constant
εpoly∞
4.37
|
Polycrystalline dielectric constant
εpoly
8.81
|
Refractive Index n2.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSiN2 (mp-3606) | 0.1219 | 0.130 | 3 |
ZnSiN2 (mp-1020712) | 0.2386 | 0.000 | 3 |
LiVN2 (mp-1029932) | 0.1225 | 0.000 | 3 |
NaFeO2 (mp-24939) | 0.1613 | 0.050 | 3 |
NaFeO2 (mp-566778) | 0.1984 | 0.050 | 3 |
Li3AlGeO5 (mp-6765) | 0.2622 | 0.000 | 4 |
Li2BeSiO4 (mp-8070) | 0.0884 | 0.000 | 4 |
Li2AlFeO4 (mp-770629) | 0.3019 | 0.028 | 4 |
Li3AlCrO5 (mp-770586) | 0.2956 | 0.091 | 4 |
Li3AlSiO5 (mp-1020023) | 0.2967 | 0.000 | 4 |
CdP2 (mp-913) | 0.4077 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.4999 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.5014 | 0.000 | 2 |
ZnP2 (mp-1392) | 0.5005 | 0.004 | 2 |
CdP2 (mp-12112) | 0.4069 | 0.000 | 2 |
Si (mp-1079297) | 0.6523 | 0.072 | 1 |
Si (mp-971661) | 0.5859 | 0.080 | 1 |
C (mp-1078845) | 0.5653 | 0.266 | 1 |
C (mp-1080826) | 0.6146 | 0.299 | 1 |
Si (mp-1095269) | 0.5709 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si N |
Final Energy/Atom-7.0986 eV |
Corrected Energy-116.4653 eV
Uncorrected energy = -113.5773 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -116.4653 eV
|
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)