Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnO3 + Li11Mn13O32 + O2 + H2O |
Band Gap2.173 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 204.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 228.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 276.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 307.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 228.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 43.9 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 184.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 228.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 228.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 351.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 304.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 273.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 209.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 228.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 204.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 209.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 87.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 351.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 351.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 307.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 351.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 152.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 204.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 228.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 276.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 219.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 273.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 52.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 204.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 136.5 |
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 |
---|---|---|---|
HgH12(ClO7)2 (mp-634466) | 0.4901 | 0.018 | 4 |
LiH6ClO7 (mp-23797) | 0.3562 | 0.007 | 4 |
LiH6BrO7 (mp-23985) | 0.0781 | 0.000 | 4 |
CoH12(BrO7)2 (mp-643575) | 0.4592 | 0.018 | 4 |
ZnH4SeO6 (mp-605344) | 0.4741 | 0.018 | 4 |
Mg3B2P2(H9O10)2 (mp-707392) | 0.4768 | 0.009 | 5 |
Fe2P2H9NO11 (mp-541027) | 0.5462 | 0.159 | 5 |
MnAl2P2(HO)18 (mp-541151) | 0.5220 | 0.023 | 5 |
MgFe2P2(HO)18 (mp-25521) | 0.5191 | 0.096 | 5 |
MgAl2P2(HO)18 (mp-24505) | 0.5278 | 0.020 | 5 |
InBP2H5NO9 (mp-752709) | 0.6636 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.6818 | 0.052 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.6431 | 0.177 | 6 |
NiH32C8S4(NO5)2 (mp-579895) | 0.6799 | 0.150 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.6427 | 0.196 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7092 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv H O |
Final Energy/Atom-5.2953 eV |
Corrected Energy-172.0527 eV
-172.0527 eV = -158.8590 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3617 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)