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-2.782 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.768 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 156.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 213.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 130.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 343.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 89.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 139.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 62.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 216.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 134.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 93.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 311.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 173.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 53.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 179.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 86.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 213.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 343.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 216.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 273.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 311.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 173.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 53.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 44.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 54.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 62.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 69.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 311.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 130.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 44.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 216.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 130.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 44.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 54.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 106.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 303.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 224.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 249.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 93.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 224.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 269.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 249.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
124 | 60 | 76 | 0 | 0 | 0 |
60 | 115 | 57 | 0 | 0 | 0 |
76 | 57 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -4.1 | -6.0 | 0 | 0 | 0 |
-4.1 | 12.4 | -3.0 | 0 | 0 | 0 |
-6.0 | -3.0 | 12.1 | 0 | 0 | 0 |
0 | 0 | 0 | 32.5 | 0 | 0 |
0 | 0 | 0 | 0 | 27.1 | 0 |
0 | 0 | 0 | 0 | 0 | 30.5 |
Shear Modulus GV32 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR83 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdScO3 (mp-31117) | 0.0367 | 0.000 | 3 |
NaNiF3 (mp-561480) | 0.0569 | 0.000 | 3 |
NaCoF3 (mp-555201) | 0.0493 | 0.000 | 3 |
PrScO3 (mp-559756) | 0.0405 | 0.000 | 3 |
CaSnO3 (mp-4438) | 0.0497 | 0.014 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1749 | 0.006 | 4 |
Ca2SnIrO6 (mvc-5666) | 0.1034 | 0.067 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.1087 | 0.076 | 4 |
Ca2TiSbO6 (mvc-3961) | 0.1772 | 0.092 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1649 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6665 | 0.178 | 2 |
Al2O3 (mp-642363) | 0.5858 | 0.279 | 2 |
Cr3C2 (mp-570112) | 0.6323 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6719 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.6614 | 0.206 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2412 | 0.006 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2838 | 0.122 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2880 | 0.213 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2759 | 0.138 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2679 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn F |
Final Energy/Atom-4.1550 eV |
Corrected Energy-83.0993 eV
-83.0993 eV = -83.0993 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)