Final Magnetic Moment7.007 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-2.532 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF3 + MnF4 |
Band Gap0.227 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 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] |
---|---|---|---|
Ag (mp-124) | <1 1 0> | <0 1 0> | 305.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 298.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 223.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 156.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 156.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 305.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 156.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 260.1 |
Al (mp-134) | <1 0 0> | <1 0 1> | 244.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 254.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 312.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 208.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 254.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 104.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 254.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 132.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 156.0 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 156.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 223.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 312.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 208.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 152.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 305.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 156.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 260.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 254.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 264.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 260.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 244.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 203.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 260.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 254.4 |
C (mp-66) | <1 0 0> | <1 0 -1> | 101.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 254.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 260.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 260.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 218.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 260.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 152.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 254.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 101.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 260.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 298.2 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 291.1 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 254.4 |
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 |
---|---|---|---|
LiVF6 (mp-766926) | 0.7343 | 0.044 | 3 |
Mn2O2F9 (mp-504690) | 0.6665 | 0.000 | 3 |
SbOF3 (mp-758096) | 0.7358 | 0.040 | 3 |
LiVF6 (mp-765122) | 0.6644 | 0.021 | 3 |
SbOF3 (mp-757111) | 0.5832 | 0.009 | 3 |
SbS2NCl8 (mp-554625) | 0.6981 | 0.013 | 4 |
WS2(NCl)3 (mp-555688) | 0.7415 | 0.114 | 4 |
VF4 (mp-863878) | 0.5296 | 0.041 | 2 |
VF4 (mp-766790) | 0.4509 | 0.046 | 2 |
VF4 (mp-850937) | 0.6774 | 0.025 | 2 |
Mn2F7 (mp-765269) | 0.5733 | 0.032 | 2 |
V2F7 (mp-765242) | 0.6077 | 0.089 | 2 |
MnTlH2OF4 (mp-743564) | 0.6442 | 0.000 | 5 |
RbMnH2OF4 (mp-634767) | 0.6314 | 0.195 | 5 |
KMnH2OF4 (mp-541666) | 0.6261 | 0.525 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv F |
Final Energy/Atom-5.2996 eV |
Corrected Energy-102.1168 eV
-102.1168 eV = -95.3934 eV (uncorrected energy) - 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)