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-2.557 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Mn2O3 + MnB4O7 + Li3PO4 |
Band Gap1.174 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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 310.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 167.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 319.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 267.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 278.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 289.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 289.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.6 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 298.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 300.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 289.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 222.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 207.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 278.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 289.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 248.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 248.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 165.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 212.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 124.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 55.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 165.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 100.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 207.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 124.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 300.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 166.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 165.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 289.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 223.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 330.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 202.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 133.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 62.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 206.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 223.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 206.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 165.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 200.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 330.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 233.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 233.8 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.6508 | 0.102 | 3 |
Li2Cr2O7 (mp-770745) | 0.7350 | 0.068 | 3 |
Li9Cr19O48 (mp-851274) | 0.6956 | 0.074 | 3 |
MnVO4 (mp-771856) | 0.7080 | 0.078 | 3 |
CuSeO4 (mp-554040) | 0.7087 | 0.000 | 3 |
Li9Nb7V12O48 (mp-850928) | 0.6107 | 0.143 | 4 |
MgVPO5 (mvc-3281) | 0.5957 | 0.217 | 4 |
ZnCoPO5 (mvc-3227) | 0.6448 | 0.146 | 4 |
MnZnPO5 (mvc-3247) | 0.5114 | 0.029 | 4 |
Li2Mo(PO4)2 (mp-540435) | 0.6006 | 0.069 | 4 |
Li3MnBAsO7 (mp-771436) | 0.2025 | 0.091 | 5 |
Li3SiSnBO7 (mp-770756) | 0.2547 | 0.059 | 5 |
Li3CrBPO7 (mp-770034) | 0.2424 | 0.077 | 5 |
Li3VBPO7 (mp-770014) | 0.2070 | 0.088 | 5 |
Li3MnSiBO7 (mp-771859) | 0.3051 | 0.058 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.5604 | 0.054 | 6 |
Li12FeNi3P4(CO7)4 (mp-767731) | 0.5509 | 0.036 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.5361 | 0.046 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.5279 | 0.041 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5389 | 0.062 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B P O |
Final Energy/Atom-6.7889 eV |
Corrected Energy-379.4098 eV
-379.4098 eV = -353.0223 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 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)