Final Magnetic Moment0.036 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 / Atom0.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.410 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3As2 + MnZn3 + Mn23As16 |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 203.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 127.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 201.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 288.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 228.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 201.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 132.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 76.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 230.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 257.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 138.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 322.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 254.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.9 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 184.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 259.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 257.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 288.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 276.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 230.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 176.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 88.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 330.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 325.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 230.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 115.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 101.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 201.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 264.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 122.1 |
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 |
---|---|---|---|
Li2PrAs2 (mp-7778) | 0.0997 | 0.104 | 3 |
Eu(MgBi)2 (mp-1006146) | 0.0980 | 0.000 | 3 |
Sr(MgBi)2 (mp-1069695) | 0.0993 | 0.000 | 3 |
Li2PrP2 (mp-7777) | 0.0782 | 0.141 | 3 |
Mn2ZnAs2 (mp-8322) | 0.0874 | 0.410 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3269 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3149 | 0.262 | 4 |
Mg3As2 (mp-7891) | 0.2925 | 0.018 | 2 |
Bi2O3 (mp-1017552) | 0.2081 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.2838 | 0.073 | 2 |
Mg3Bi2 (mp-569018) | 0.3202 | 0.000 | 2 |
Mg3Sb2 (mp-2646) | 0.2679 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Zn As |
Final Energy/Atom-5.5140 eV |
Corrected Energy-27.5701 eV
Uncorrected energy = -27.5701 eV
Corrected energy = -27.5701 eV
|
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)