Final Magnetic Moment12.016 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.699 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + LiMnF4 + MnF3 + MnF2 |
Band Gap0.264 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 265.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 235.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 353.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 353.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 131.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 147.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 117.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 206.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 147.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 353.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 147.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 353.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 131.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 140.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 324.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 131.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 294.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 265.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 294.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 265.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 324.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 206.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 117.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 294.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 265.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 206.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 206.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 147.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 294.7 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 131.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 265.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 121.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 265.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 324.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 234.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 131.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 140.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 235.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 140.7 |
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 |
---|---|---|---|
LiV3O8 (mp-771530) | 0.6828 | 0.028 | 3 |
V5CoO15 (mp-691151) | 0.6531 | 0.145 | 3 |
Na5V12O32 (mp-765664) | 0.6448 | 0.002 | 3 |
Li(MoO3)3 (mp-580783) | 0.6774 | 0.028 | 3 |
LiVF5 (mp-765177) | 0.6612 | 0.016 | 3 |
LiFeP2O7 (mp-782726) | 0.7157 | 0.206 | 4 |
LiFeP2O7 (mp-767795) | 0.7201 | 0.211 | 4 |
V3Fe2CuO12 (mp-774409) | 0.6782 | 0.107 | 4 |
Fe5P4(H3O10)2 (mp-744239) | 0.7093 | 0.350 | 4 |
LiFe2P3O13 (mp-697808) | 0.6950 | 0.669 | 4 |
V9O22 (mp-777107) | 0.6579 | 0.090 | 2 |
LiSn2P4H3O16 (mp-759095) | 0.7267 | 0.043 | 5 |
Li2Mn2P4H3O16 (mp-763324) | 0.7205 | 0.057 | 5 |
Li2Cr2P4H3O16 (mp-763238) | 0.7307 | 0.046 | 5 |
Li2Fe2P4H3O16 (mp-763237) | 0.7185 | 0.055 | 5 |
Li2SbP(OF3)2 (mp-776357) | 0.7041 | 0.088 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.7734 eV |
Corrected Energy-323.1940 eV
-323.1940 eV = -300.2147 eV (uncorrected energy) - 20.1702 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)