Final Magnetic Moment0.155 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.403 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. |
Density3.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2P2O7 + Mn2P2O7 |
Band Gap3.884 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 235.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 302.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 304.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 304.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 242.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.9 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 257.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 304.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 182.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 257.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 302.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 235.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 302.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 257.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 302.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 235.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 302.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 302.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 182.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 235.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 302.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 302.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 -1> | 297.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 242.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 234.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 304.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 235.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 263.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 157.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 117.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 242.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 181.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 302.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 234.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 234.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 304.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 235.7 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 257.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 302.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 181.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 181.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 304.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 304.4 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 242.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 131.9 |
C (mp-48) | <1 1 1> | <1 0 -1> | 314.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 314.3 |
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 |
---|---|---|---|
Ni6P7O24 (mp-504372) | 0.5280 | 0.009 | 3 |
Zn2P2O7 (mp-542331) | 0.2827 | 0.023 | 3 |
Co2P2O7 (mp-25739) | 0.2354 | 0.059 | 3 |
Ni2P2O7 (mp-745012) | 0.3096 | 0.000 | 3 |
AlPO4 (mp-1019514) | 0.5334 | 0.083 | 3 |
MgCoP2O7 (mvc-1216) | 0.1299 | 0.108 | 4 |
MgVP2O7 (mvc-1224) | 0.1021 | 0.020 | 4 |
MnZnP2O7 (mvc-1238) | 0.0713 | 0.008 | 4 |
MgFeP2O7 (mvc-1236) | 0.0795 | 0.234 | 4 |
ZnFeP2O7 (mvc-1240) | 0.1337 | 0.185 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.7329 | 2.323 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.6988 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv P O |
Final Energy/Atom-6.9030 eV |
Corrected Energy-330.1209 eV
-330.1209 eV = -303.7334 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
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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)