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-2.891 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.112 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 MauguinCmc21 [36] |
HallC 2c 2 |
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.
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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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 155.4 |
SiC (mp-11714) | <1 0 0> | <1 1 1> | 219.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 179.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 180.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 224.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 103.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 335.5 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 180.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 180.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 137.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 89.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 224.6 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 232.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 219.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 219.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 173.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 179.7 |
Si (mp-149) | <1 0 0> | <0 1 0> | 180.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 335.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 180.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 129.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 361.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 154.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 309.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 219.8 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 173.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 173.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 179.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 155.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 232.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 57.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 224.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 103.2 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 129.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 205.8 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 129.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 232.3 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 57.9 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 77.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 232.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 232.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 232.3 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 335.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 57.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 129.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 155.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 283.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | 173.7 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 232.3 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 115.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 43 | 45 | 0 | 0 | 0 |
43 | 151 | 43 | 0 | 0 | 0 |
45 | 43 | 140 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.1 | -1.9 | -2.3 | 0 | 0 | 0 |
-1.9 | 7.7 | -1.8 | 0 | 0 | 0 |
-2.3 | -1.8 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 14.3 | 0 |
0 | 0 | 0 | 0 | 0 | 25.4 |
Shear Modulus GV52 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.18419 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.03530 | 0.00000 | 0.00000 |
-0.24383 | -0.22577 | 1.18405 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.22980 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.77 | 0.00 | 0.00 |
0.00 | 2.81 | 0.00 |
0.00 | 0.00 | 2.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.32 | 0.00 | 0.00 |
0.00 | 16.41 | 0.00 |
0.00 | 0.00 | 7.70 |
Polycrystalline dielectric constant
εpoly∞
2.77
|
Polycrystalline dielectric constant
εpoly
11.81
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2CrN3 (mp-1029520) | 0.3308 | 0.000 | 3 |
Mg2VN3 (mp-1029368) | 0.3538 | 0.000 | 3 |
Mg2MnN3 (mp-1029288) | 0.3641 | 0.061 | 3 |
NaGaO2 (mp-3338) | 0.4027 | 0.000 | 3 |
NaFeO2 (mp-566778) | 0.3866 | 0.050 | 3 |
Li4CuSi2O7 (mp-765980) | 0.3387 | 0.049 | 4 |
Li4FeSi2O7 (mp-761968) | 0.2953 | 0.010 | 4 |
Li4MnSi2O7 (mp-761311) | 0.2787 | 0.011 | 4 |
Li3AlSiO5 (mp-1020023) | 0.2581 | 0.000 | 4 |
Li2PNO2 (mp-1020019) | 0.2323 | 0.000 | 4 |
CdP2 (mp-913) | 0.5849 | 0.000 | 2 |
Sn3P4 (mp-684588) | 0.7332 | 0.211 | 2 |
SnN (mvc-13927) | 0.6913 | 0.298 | 2 |
CdP2 (mp-402) | 0.7422 | 0.001 | 2 |
CdP2 (mp-12112) | 0.5846 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si O |
Final Energy/Atom-6.5539 eV |
Corrected Energy-82.7688 eV
Uncorrected energy = -78.6468 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -82.7688 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)