Final Magnetic Moment8.683 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.349 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnSe |
Band Gap0.000 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 138.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 264.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 299.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 167.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 230.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 237.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 125.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 209.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 92.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 343.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 184.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 335.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 132.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 116.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 199.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 83.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 184.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 199.6 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 293.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 199.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 184.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 276.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 115.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 184.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 125.9 |
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 |
---|---|---|---|
Na3Ni2SbO6 (mp-971678) | 0.5928 | 0.000 | 4 |
Na3Co2SbO6 (mp-561940) | 0.5881 | 0.098 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5612 | 0.093 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5773 | 0.071 | 4 |
Li8Cr(FeO4)3 (mp-767681) | 0.5725 | 0.099 | 4 |
TiSb (mp-2187) | 0.0480 | 0.000 | 2 |
VSe (mp-29131) | 0.0491 | 0.139 | 2 |
ZrC (mp-1014307) | 0.0384 | 0.172 | 2 |
CrAs (mp-568565) | 0.0051 | 0.014 | 2 |
CoS (mp-1274) | 0.0426 | 0.194 | 2 |
Eu2CaO3 (mp-756336) | 0.3673 | 0.108 | 3 |
ScAgSe2 (mp-12908) | 0.3711 | 0.000 | 3 |
TmAgTe2 (mp-12953) | 0.1829 | 0.000 | 3 |
LiCrS2 (mp-4226) | 0.3853 | 0.000 | 3 |
LiNiS2 (mp-754727) | 0.3990 | 0.091 | 3 |
Xe (mp-979286) | 0.6217 | 0.006 | 1 |
Bi (mp-567379) | 0.5859 | 0.047 | 1 |
Sb (mp-632286) | 0.6846 | 0.062 | 1 |
Na (mp-999501) | 0.5208 | 0.129 | 1 |
Te (mp-570459) | 0.7066 | 0.041 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points40 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Se |
Final Energy/Atom-6.6730 eV |
Corrected Energy-26.6919 eV
-26.6919 eV = -26.6919 eV (uncorrected energy)
|
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)