Final Magnetic Moment1.001 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-2.825 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.129 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2Si4O9 + Mn2SiO4 + SiO2 + Na2Si2O5 |
Band Gap2.816 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 0> | <1 0 1> | 220.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 242.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 267.8 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 119.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 242.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 232.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 242.9 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 232.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 267.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.2 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 232.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 267.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 107.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 321.3 |
Ag (mp-124) | <1 1 1> | <1 -1 0> | 232.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 242.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 242.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 242.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 220.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.1 |
CdTe (mp-406) | <1 1 0> | <1 1 -1> | 119.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 220.7 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 282.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 211.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.8 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 284.3 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 187.4 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 155.1 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 119.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 242.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 214.2 |
GaSe (mp-1943) | <0 0 1> | <1 -1 1> | 187.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 321.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 267.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 214.2 |
Al (mp-134) | <1 1 1> | <1 -1 0> | 232.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 0> | 232.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 140.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 321.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 321.3 |
TiO2 (mp-2657) | <0 0 1> | <1 -1 1> | 281.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 260.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 -1> | 211.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 267.8 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 220.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 214.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 242.9 |
Mg (mp-153) | <1 1 1> | <1 -1 0> | 155.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FePO4 (mp-767013) | 0.6969 | 0.010 | 3 |
Ge3PbO7 (mp-29217) | 0.6920 | 0.029 | 3 |
Na2Ge2O5 (mp-772769) | 0.6804 | 0.032 | 3 |
MnAs2O7 (mvc-8045) | 0.6787 | 0.131 | 3 |
MnPO4 (mp-694537) | 0.6877 | 0.318 | 3 |
CaCr2(P2O7)2 (mvc-12808) | 0.5770 | 0.087 | 4 |
Li2Fe(Si2O5)2 (mp-772589) | 0.5951 | 0.053 | 4 |
Na2Co(Si2O5)2 (mp-19627) | 0.5302 | 0.049 | 4 |
CaNiP2O7 (mvc-6949) | 0.6208 | 0.010 | 4 |
Rb2Ca2(SiO3)3 (mp-1020641) | 0.5692 | 0.000 | 4 |
KNaFe(Si2O5)2 (mp-19130) | 0.1240 | 0.082 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: K_sv Na_pv Mn_pv Si O |
Final Energy/Atom-7.1817 eV |
Corrected Energy-261.5848 eV
-261.5848 eV = -244.1773 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 3.3617 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)