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-0.556 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. |
Density5.96 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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) | <0 0 1> | <0 1 0> | 166.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 74.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 138.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 123.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 166.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 16.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 74.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 222.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 195.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 273.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 276.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 92.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 166.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 320.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 129.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 172.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 91.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 196.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 273.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 166.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 123.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 271.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 242.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 258.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 278.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 320.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 55.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 123.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 273.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 273.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 92.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 166.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 177.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 202.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 114.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 98.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 239.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 151.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 166.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 177.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
432 | 120 | 106 | 0 | 0 | 0 |
120 | 346 | 126 | 0 | 0 | 0 |
106 | 126 | 239 | 0 | 0 | 0 |
0 | 0 | 0 | 130 | 0 | 0 |
0 | 0 | 0 | 0 | 161 | 0 |
0 | 0 | 0 | 0 | 0 | 165 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.6 | -0.9 | 0 | 0 | 0 |
-0.6 | 3.7 | -1.7 | 0 | 0 | 0 |
-0.9 | -1.7 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 7.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.2 | 0 |
0 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV135 GPa |
Bulk Modulus KV191 GPa |
Shear Modulus GR125 GPa |
Bulk Modulus KR181 GPa |
Shear Modulus GVRH130 GPa |
Bulk Modulus KVRH186 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.22 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv P |
Final Energy/Atom-7.8438 eV |
Corrected Energy-62.7505 eV
-62.7505 eV = -62.7505 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)