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 OrderingAFM |
Formation Energy / Atom-2.594 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + NiO |
Band Gap3.385 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> | 128.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 213.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 91.3 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 122.6 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 213.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 239.2 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 250.0 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 178.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 213.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 170.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 195.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 274.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 174.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 152.2 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 81.7 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 137.4 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 178.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 239.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 213.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 256.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 279.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 321.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 217.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 240.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 243.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 170.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 279.9 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 274.8 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 274.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 347.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 170.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 195.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 130.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 261.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 274.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 278.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 199.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 199.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 195.7 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 213.7 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 170.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 195.7 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 326.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 177.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 274.8 |
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) |
|||||
---|---|---|---|---|---|
-0.16293 | 0.07895 | -0.19381 | -0.20983 | -0.00761 | -0.04022 |
-0.01884 | -0.13600 | -0.04251 | -0.03725 | -0.37981 | 0.11329 |
0.00524 | -0.03323 | -0.03002 | -0.06107 | -0.26258 | -0.26676 |
Piezoelectric Modulus ‖eij‖max0.49578 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
5.00000 |
-2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.02 | 0.01 | -0.02 |
0.01 | 2.84 | -0.04 |
-0.02 | -0.04 | 3.06 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.38 | 0.03 | -0.08 |
0.03 | 6.02 | 0.09 |
-0.08 | 0.09 | 6.68 |
Polycrystalline dielectric constant
εpoly∞
2.98
|
Polycrystalline dielectric constant
εpoly
6.36
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag2GeS3 (mp-9900) | 0.3940 | 0.000 | 3 |
MnSiN2 (mp-3606) | 0.4010 | 0.130 | 3 |
ZnSiN2 (mp-1020712) | 0.4054 | 0.000 | 3 |
Ag3PS4 (mp-12459) | 0.3820 | 0.000 | 3 |
Ag3PSe4 (mp-30908) | 0.3905 | 0.000 | 3 |
Li4Si2NiO7 (mp-767687) | 0.2556 | 0.021 | 4 |
Li4CuSi2O7 (mp-765980) | 0.2278 | 0.049 | 4 |
Li4FeSi2O7 (mp-767027) | 0.1476 | 0.019 | 4 |
Li4CuSi2O7 (mp-756422) | 0.1533 | 0.038 | 4 |
Li4MnSi2O7 (mp-761517) | 0.1788 | 0.023 | 4 |
CdP2 (mp-913) | 0.5053 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.5032 | 0.190 | 2 |
CdP2 (mp-402) | 0.5087 | 0.001 | 2 |
ZnP2 (mp-1392) | 0.5215 | 0.004 | 2 |
CdP2 (mp-12112) | 0.5047 | 0.000 | 2 |
Si (mp-16220) | 0.6212 | 0.339 | 1 |
Si (mp-971661) | 0.5678 | 0.082 | 1 |
C (mp-1078845) | 0.5809 | 0.266 | 1 |
C (mp-1080826) | 0.5977 | 0.299 | 1 |
Si (mp-1095269) | 0.5889 | 0.096 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Si Ni_pv O |
Final Energy/Atom-6.2957 eV |
Corrected Energy-190.4404 eV
-190.4404 eV = -176.2804 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 4.3280 eV (MP Advanced 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)