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-4.437 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. |
Density8.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.208 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 MauguinI4/mmm [139] |
Hall-I 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%)
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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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 55.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 193.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 221.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 331.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 117.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 223.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 138.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 156.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 211.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 255.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 84.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 156.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 127.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 223.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 223.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 176.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 211.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 117.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 221.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 112.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 117.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 221.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 208.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 63.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 221.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 223.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 55.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 273.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 193.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 273.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 126.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 195.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 223.6 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 273.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
189 | 49 | 116 | 0 | 0 | 0 |
49 | 189 | 116 | 0 | 0 | 0 |
116 | 116 | 155 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.5 | 4.4 | -11.9 | 0 | 0 | 0 |
4.4 | 11.5 | -11.9 | 0 | 0 | 0 |
-11.9 | -11.9 | 24.3 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 131.7 |
Shear Modulus GV47 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR119 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH120 GPa |
Elastic Anisotropy6.66 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSbRh2 (mp-571163) | 0.2156 | 0.046 | 3 |
FeSnRh2 (mp-1018062) | 0.1161 | 0.000 | 3 |
CoSnRh2 (mp-1018085) | 0.1887 | 0.060 | 3 |
MnGaNi2 (mp-601285) | 0.0075 | 0.000 | 3 |
AlCuPt2 (mp-12550) | 0.2389 | 0.000 | 3 |
LaF3 (mp-323) | 0.0140 | 0.172 | 2 |
ZnNi (mp-429) | 0.1091 | 0.000 | 2 |
ErTl (mp-1054) | 0.0104 | 0.000 | 2 |
CdPd (mp-1696) | 0.1036 | 0.000 | 2 |
MgSb (mp-1094668) | 0.0037 | 0.168 | 2 |
Hg (mp-569360) | 0.7382 | 0.001 | 1 |
W (mp-1065340) | 0.6661 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac F |
Final Energy/Atom-6.5328 eV |
Corrected Energy-26.1312 eV
-26.1312 eV = -26.1312 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)