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 / Atom0.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density6.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn + In |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 103.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 71.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 311.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 34.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 311.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 138.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 173.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 207.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 159.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 95.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 242.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 79.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 173.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 71.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 277.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 138.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 142.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 207.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 138.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 142.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 79.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 173.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 62.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 173.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 213.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 215.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 159.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 95.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 242.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 346.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 186.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 249.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 346.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 95.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 173.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 318.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 287.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 285.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 138.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 34.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 138.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 34.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 138.5 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 311.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 69.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 285.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 311.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3256 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2216 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3355 | 0.193 | 4 |
ZrSc2 (mp-1077791) | 0.1344 | 0.000 | 2 |
Mg2Zn (mp-1094489) | 0.1215 | 0.083 | 2 |
Mg5Bi (mp-1094681) | 0.1338 | 0.109 | 2 |
MgCd (mp-1039246) | 0.1377 | 0.027 | 2 |
ZrAu4 (mp-17813) | 0.1433 | 0.000 | 2 |
K (mp-972981) | 0.2397 | 0.008 | 1 |
Hg (mp-569360) | 0.2523 | 0.001 | 1 |
Y (mp-1059189) | 0.2410 | 0.003 | 1 |
Eu (mp-1057315) | 0.2483 | 0.000 | 1 |
Pr (mp-1009594) | 0.2255 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn In_d |
Final Energy/Atom-2.2753 eV |
Corrected Energy-18.2028 eV
-18.2028 eV = -18.2028 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)