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-0.312 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiP2 + AlP |
Band Gap0.289 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†
|
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 0 1> | 145.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 253.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 275.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 212.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 68.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 145.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 304.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 108.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 326.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 84.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 275.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 253.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 283.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 326.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 233.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 72.5 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 233.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 289.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 175.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 275.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 253.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 181.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 326.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 253.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 137.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 58.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 304.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 108.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 36.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 175.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 181.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 253.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 68.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 145.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 275.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 108.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 283.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 289.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 283.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 58.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 253.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 253.1 |
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 |
---|---|---|---|
Si2P2Pt (mp-505309) | 0.3788 | 0.124 | 3 |
NaMn2O4 (mp-1004376) | 0.4271 | 0.029 | 3 |
Zn(SnO2)2 (mvc-6532) | 0.3758 | 0.124 | 3 |
Mg(SnO2)2 (mvc-6497) | 0.3783 | 0.109 | 3 |
Si3P2Pt (mp-29157) | 0.4467 | 0.000 | 3 |
Li2VSi3O8 (mp-767616) | 0.4515 | 0.092 | 4 |
LiFeSbO4 (mp-771926) | 0.4362 | 0.002 | 4 |
LiVSiO4 (mp-761613) | 0.4620 | 0.069 | 4 |
Li2Si3NiO8 (mp-767953) | 0.4588 | 0.076 | 4 |
CuAsPtS2 (mp-1078511) | 0.4004 | 0.000 | 4 |
MgAs4 (mp-7623) | 0.4403 | 0.000 | 2 |
P4Ru (mp-27173) | 0.3946 | 0.000 | 2 |
FeP4 (mp-568328) | 0.3999 | 0.014 | 2 |
P4Ru (mp-1080439) | 0.4053 | 0.016 | 2 |
P4Os (mp-1087509) | 0.4144 | 0.016 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.5208 | 0.892 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.5577 | 0.089 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.5459 | 0.079 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.5531 | 0.034 | 5 |
Li4V2Cr3Co3O16 (mp-767986) | 0.5547 | 0.131 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Si P |
Final Energy/Atom-5.3939 eV |
Corrected Energy-107.8784 eV
-107.8784 eV = -107.8784 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)