Final Magnetic Moment0.003 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-0.057 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. |
Density6.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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> | <0 0 1> | 352.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 137.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 223.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 330.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 274.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 180.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 197.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 107.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 197.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 249.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 256.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 110.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 309.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 249.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 220.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 317.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 335.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 71.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 300.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 77.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 94.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 214.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 43 | 95 | 0 | 0 | 0 |
43 | 171 | 95 | 0 | 0 | 0 |
95 | 95 | 135 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.2 | 2.4 | -9 | 0 | 0 | 0 |
2.4 | 10.2 | -9 | 0 | 0 | 0 |
-9 | -9 | 20.1 | 0 | 0 | 0 |
0 | 0 | 0 | 15.6 | 0 | 0 |
0 | 0 | 0 | 0 | 15.6 | 0 |
0 | 0 | 0 | 0 | 0 | 36.1 |
Shear Modulus GV47 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy1.74 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr7Ni20Mo3 (mp-768654) | 0.1665 | 0.022 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.1560 | 0.020 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.1481 | 0.006 | 3 |
CaYMg6 (mp-1023366) | 0.1672 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1528 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2746 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.2717 | 0.193 | 4 |
MnAu4 (mp-990232) | 0.1294 | 0.000 | 2 |
TiAg (mp-1017985) | 0.0794 | 0.000 | 2 |
HfPd5 (mp-865166) | 0.1425 | 0.000 | 2 |
ScAu4 (mp-1068446) | 0.1358 | 0.000 | 2 |
TiPt8 (mp-30852) | 0.1385 | 0.000 | 2 |
In (mp-85) | 0.1823 | 0.037 | 1 |
Pr (mp-567630) | 0.1792 | 0.008 | 1 |
Sc (mp-1055932) | 0.1817 | 0.052 | 1 |
Ca (mp-45) | 0.1883 | 0.000 | 1 |
La (mp-156) | 0.1855 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ag |
Final Energy/Atom-6.2651 eV |
Corrected Energy-18.7954 eV
-18.7954 eV = -18.7954 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)