Final Magnetic Moment10.000 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-2.970 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF2 + LiF |
Band Gap3.278 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 175.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 141.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 211.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 282.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 89.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 141.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 328.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 211.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 268.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 164.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 273.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 328.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 282.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 240.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 268.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 164.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 240.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 282.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 175.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 293.0 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 293.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 273.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 240.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 240.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 240.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 175.8 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 117.2 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 240.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 175.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 273.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 273.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 275.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 275.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 328.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 164.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 273.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 141.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 175.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 89.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.0 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 175.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 268.0 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 234.4 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 211.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 160.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 268.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 160.4 |
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 |
---|---|---|---|
Mn2PO5 (mp-770538) | 0.7350 | 0.004 | 3 |
Al10Ge2O19 (mp-28499) | 0.7197 | 0.031 | 3 |
Mn2V2O7 (mp-572632) | 0.6385 | 0.004 | 3 |
LiFe2F5 (mp-776933) | 0.3597 | 0.070 | 3 |
LiFe2O2F3 (mp-780549) | 0.7168 | 0.070 | 4 |
Li3Cr2(PO4)3 (mp-775597) | 0.7302 | 0.005 | 4 |
LiCrPO5 (mp-850227) | 0.6186 | 0.065 | 4 |
LiMnPO5 (mp-761641) | 0.7003 | 0.071 | 4 |
Li2VP2HO8 (mp-780754) | 0.5794 | 0.001 | 5 |
Li2FeP2HO8 (mp-767473) | 0.5893 | 0.000 | 5 |
Li2MnP2HO8 (mp-781059) | 0.5550 | 0.005 | 5 |
Li3V2P4(HO8)2 (mp-776714) | 0.7264 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv F |
Final Energy/Atom-5.9669 eV |
Corrected Energy-204.3885 eV
-204.3885 eV = -190.9417 eV (uncorrected energy) - 13.4468 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)