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 OrderingAFM |
Formation Energy / Atom-2.632 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SiO4 + Mg2Mn3O8 + SiO2 |
Band Gap0.801 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group1 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 202.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 239.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 211.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 141.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 282.5 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 217.1 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 144.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 298.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 94.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 270.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 172.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 204.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 326.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 326.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 282.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 326.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 270.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 163.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 282.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 270.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 94.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 285.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 230.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 239.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 298.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 285.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 57.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 204.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 179.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 204.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 163.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 172.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 94.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 269.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 172.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 288.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 269.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 288.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 204.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 59.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 122.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 269.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 269.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 285.5 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.6603 | 0.102 | 3 |
Na4Ge9O20 (mp-3153) | 0.6421 | 0.000 | 3 |
MnVO4 (mp-771856) | 0.6752 | 0.078 | 3 |
MnSi2O5 (mp-19351) | 0.5190 | 0.103 | 3 |
CaGe2O5 (mp-3707) | 0.5548 | 0.006 | 3 |
MgVSiO5 (mvc-3270) | 0.2582 | 0.079 | 4 |
MgCrSiO5 (mvc-3248) | 0.1554 | 0.852 | 4 |
ZnSiNiO5 (mvc-3232) | 0.1810 | 0.215 | 4 |
MgFeSiO5 (mvc-3255) | 0.2143 | 0.304 | 4 |
MnZnSiO5 (mvc-3230) | 0.2188 | 0.127 | 4 |
CrO2 (mvc-11581) | 0.7465 | 0.166 | 2 |
VO2 (mvc-6918) | 0.7166 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7104 | 0.281 | 2 |
NaAlPO4F (mp-8678) | 0.4512 | 0.002 | 5 |
CaAlSiO4F (mp-6873) | 0.5151 | 0.029 | 5 |
NaAlAsO4F (mp-14395) | 0.5694 | 0.000 | 5 |
CaMgAsO4F (mp-558016) | 0.3767 | 0.000 | 5 |
CaMgAsO4F (mp-7035) | 0.3624 | 0.000 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.3930 | 0.000 | 6 |
Ca10Ti8NbAl(SiO5)10 (mp-693409) | 0.4267 | 0.004 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.3909 | 0.005 | 6 |
NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.4049 | 0.073 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.4141 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv Si O |
Final Energy/Atom-7.0991 eV |
Corrected Energy-247.9418 eV
-247.9418 eV = -227.1726 eV (uncorrected energy) - 14.0458 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)