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-1.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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 ToNaI + LiCl |
Band Gap4.193 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 107.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 243.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 323.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 228.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 251.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 178.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 228.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 119.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 277.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 274.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 243.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 158.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 30.4 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 152.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 198.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 287.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 213.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 127.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 107.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 318.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 71.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 150.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 359.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 213.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 179.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 213.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
58 | 8 | 8 | 0 | 0 | 0 |
8 | 58 | 8 | 0 | 0 | 0 |
8 | 8 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.2 | -2 | -3.9 | 0 | 0 | 0 |
-2 | 18.2 | -3.9 | 0 | 0 | 0 |
-3.9 | -3.9 | 31.9 | 0 | 0 | 0 |
0 | 0 | 0 | 133.7 | 0 | 0 |
0 | 0 | 0 | 0 | 133.7 | 0 |
0 | 0 | 0 | 0 | 0 | 68.2 |
Shear Modulus GV14 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy1.32 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaEu2O3 (mp-756244) | 0.2527 | 0.030 | 3 |
MgTaN2 (mp-36800) | 0.2386 | 0.038 | 3 |
AgSbSe2 (mp-33683) | 0.2531 | 0.021 | 3 |
LiTiO2 (mp-38280) | 0.2105 | 0.000 | 3 |
LiZrO2 (mp-755253) | 0.2418 | 0.056 | 3 |
CsKICl (mp-1002083) | 0.0558 | 0.062 | 4 |
KNaICl (mp-1002081) | 0.0283 | 0.075 | 4 |
GaP (mp-971631) | 0.2332 | 0.574 | 2 |
KN (mp-1064119) | 0.2564 | 1.464 | 2 |
RbP (mp-1058499) | 0.2569 | 0.988 | 2 |
CoO (mp-561809) | 0.0823 | 0.037 | 2 |
CdTe (mp-12581) | 0.1345 | 0.486 | 2 |
Hg (mp-982872) | 0.2658 | 0.020 | 1 |
Se (mp-7755) | 0.2697 | 0.181 | 1 |
K (mp-998881) | 0.2847 | 0.120 | 1 |
Te (mp-105) | 0.2209 | 0.047 | 1 |
P (mp-53) | 0.2731 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Li_sv I Cl |
Final Energy/Atom-3.1074 eV |
Corrected Energy-12.4296 eV
-12.4296 eV = -12.4296 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)