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-2.171 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.717 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/m [12] |
Hall-C 2y |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.002 | 211.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 0.003 | 167.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.008 | 108.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.008 | 170.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.012 | 170.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 0.013 | 167.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.013 | 240.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 0.013 | 66.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 0.014 | 66.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.014 | 92.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 0.015 | 233.8 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.015 | 108.5 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.020 | 247.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 0.023 | 116.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.027 | 201.4 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 0.037 | 264.2 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.048 | 299.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.050 | 31.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.051 | 79.3 |
Ge (mp-32) | <1 0 0> | <1 0 -1> | 0.053 | 33.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.054 | 211.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 -1> | 0.054 | 66.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.060 | 263.4 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 0.061 | 116.9 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.063 | 108.5 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.064 | 247.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.072 | 154.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 0.072 | 33.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 0.081 | 167.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.082 | 225.6 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.083 | 263.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.092 | 263.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 0.093 | 33.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.098 | 185.5 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.102 | 92.7 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.113 | 247.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 0.113 | 124.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.114 | 31.0 |
WS2 (mp-224) | <1 0 1> | <0 1 1> | 0.114 | 93.1 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.115 | 31.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.118 | 154.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.119 | 141.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.122 | 173.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.125 | 216.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.126 | 216.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 -1> | 0.128 | 267.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.128 | 139.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 0.130 | 133.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.135 | 185.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.140 | 93.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnO2 (mp-694851) | 0.1649 | 0.010 | 3 |
LiMnO2 (mp-18767) | 0.2043 | 0.023 | 3 |
LiCr2O3 (mp-769787) | 0.3213 | 0.078 | 3 |
LiFeO2 (mp-763300) | 0.3028 | 0.000 | 3 |
LiMnO2 (mp-565348) | 0.1304 | 0.002 | 3 |
Li2MnVO4 (mp-767267) | 0.3036 | 0.058 | 4 |
Li2FeO2F (mp-777240) | 0.3361 | 0.387 | 4 |
Li2MnCoO4 (mp-765552) | 0.3171 | 0.301 | 4 |
Li3Mn(OF)2 (mp-765987) | 0.2999 | 0.024 | 4 |
Li2MnO2F (mp-765081) | 0.2683 | 0.089 | 4 |
NaTe3 (mp-28478) | 0.4842 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4809 | 0.009 | 2 |
CuTe (mp-623012) | 0.5562 | 0.101 | 2 |
RbN (mp-1064529) | 0.5749 | 1.514 | 2 |
Sb2Te3 (mp-1080789) | 0.5578 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6748 | 0.139 | 5 |
P (mp-7245) | 0.6495 | 0.093 | 1 |
Sb (mp-632286) | 0.5764 | 0.059 | 1 |
Bi (mp-567379) | 0.6343 | 0.059 | 1 |
Te (mp-570459) | 0.5908 | 0.044 | 1 |
Te (mp-105) | 0.6342 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-6.6411 eV |
Corrected Energy-59.2995 eV
-59.2995 eV = -53.1287 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
|
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)