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-2.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3(AsO4)2 |
Band Gap3.016 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 221.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 106.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 295.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 281.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 288.4 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 263.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 295.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 150.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 221.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 139.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 173.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 230.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 295.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 288.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 139.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 295.5 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 118.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 281.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 295.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 295.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 295.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 288.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 281.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 139.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 295.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 221.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 230.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 139.1 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 281.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 221.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 73.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 288.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 221.6 |
C (mp-66) | <1 1 0> | <1 0 -1> | 237.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 295.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 230.7 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 281.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 288.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 221.6 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 281.2 |
WS2 (mp-224) | <1 0 1> | <0 1 1> | 93.7 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 139.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 221.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 221.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 139.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 288.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 221.6 |
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 |
---|---|---|---|
Fe3(PO4)2 (mp-636647) | 0.4286 | 0.000 | 3 |
Li4Mn3F10 (mp-778703) | 0.4426 | 0.089 | 3 |
Zn3(PO4)2 (mp-553958) | 0.4952 | 0.026 | 3 |
Cu3(AsO4)2 (mp-540858) | 0.4053 | 0.004 | 3 |
Ni3(PO4)2 (mp-771911) | 0.3378 | 0.192 | 3 |
LiNiPO4 (mp-762243) | 0.4702 | 0.124 | 4 |
Li2CoP2O7 (mp-778917) | 0.4566 | 0.155 | 4 |
LiFeSiO4 (mp-762686) | 0.4527 | 0.088 | 4 |
LiNiPO4 (mp-772673) | 0.4703 | 0.058 | 4 |
ZnCoBiO5 (mvc-7920) | 0.4555 | 0.224 | 4 |
Na2Li2V3P2O13 (mp-853239) | 0.7134 | 0.061 | 5 |
NaLiZnP2O7 (mp-676483) | 0.5680 | 0.002 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6490 | 0.074 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.6620 | 0.186 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv As O |
Final Energy/Atom-6.1000 eV |
Corrected Energy-339.6731 eV
-339.6731 eV = -317.1998 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
|
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)