Final Magnetic Moment0.341 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-2.561 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.442 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF3 + MnF4 |
Band Gap0.037 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 336.9 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 236.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.2 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 283.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 295.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 115.5 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 188.8 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 118.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 208.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 292.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 336.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 195.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 265.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 288.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 165.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 165.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 283.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 115.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 256.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 230.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 292.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 96.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 256.1 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 283.1 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 256.1 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 177.1 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 177.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 208.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 230.9 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 283.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 288.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 240.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 288.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 208.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 336.9 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 295.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 192.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 230.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 240.7 |
Al (mp-134) | <1 1 0> | <1 1 1> | 256.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 -1> | 283.1 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 -1> | 283.1 |
CdTe (mp-406) | <1 0 0> | <0 1 -1> | 177.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 336.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 85.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 230.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 288.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 256.1 |
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 |
---|---|---|---|
Sb2OF8 (mp-758899) | 0.6764 | 0.044 | 3 |
TeHO3 (mp-625657) | 0.7352 | 0.027 | 3 |
YCo3F15 (mvc-6663) | 0.7124 | 0.169 | 3 |
YFe3F15 (mvc-6574) | 0.5915 | 0.135 | 3 |
Te3W5O18 (mvc-3120) | 0.7285 | 0.212 | 3 |
AlF3 (mp-635425) | 0.7350 | 0.272 | 2 |
VF4 (mp-765216) | 0.6772 | 0.156 | 2 |
Mn2F7 (mp-765269) | 0.5661 | 0.032 | 2 |
SbIrC2(OF3)2 (mp-557748) | 0.6206 | 0.088 | 5 |
KMnH2OF4 (mp-541666) | 0.6310 | 0.525 | 5 |
MnTl2H2OF5 (mp-25541) | 0.6871 | 0.000 | 5 |
Rb2MnH2OF5 (mp-25565) | 0.6387 | 0.000 | 5 |
K2AlH2OF5 (mp-24608) | 0.5884 | 0.004 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.7238 | 0.442 | 6 |
Na2FeH4C5(N2O)3 (mp-540591) | 0.6915 | 0.422 | 6 |
Na2H4RuC5(N2O)3 (mp-695945) | 0.6407 | 0.266 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv F |
Final Energy/Atom-5.0050 eV |
Corrected Energy-140.2144 eV
-140.2144 eV = -130.1293 eV (uncorrected energy) - 10.0851 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)