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 OrderingNon-magnetic |
Formation Energy / Atom-0.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density7.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn + MnBe2 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 79.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 289.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 194.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 194.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 328.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 258.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 270.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 267.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 249.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 138.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 173.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 309.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 251.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 258.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 251.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 347.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 267.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 277.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 194.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 133.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 154.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 272.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 194.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 258.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 194.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 33.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 258.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 231.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 194.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 139.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 212.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 267.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 59.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 33.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 115.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 258.4 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3608 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2338 | 0.057 | 4 |
Tl3Ru (mp-980038) | 0.1291 | 0.654 | 2 |
NaIn3 (mp-864754) | 0.1605 | 0.004 | 2 |
ThPt3 (mp-865400) | 0.1556 | 0.000 | 2 |
MnSn3 (mp-974906) | 0.1073 | 0.275 | 2 |
Li3Co (mp-977165) | 0.1063 | 0.367 | 2 |
Cr7Ni20Mo3 (mp-768654) | 0.3525 | 0.014 | 3 |
Cr8Ni50Mo17 (mp-766895) | 0.3502 | 0.027 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3463 | 0.000 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.3439 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.3581 | 0.029 | 3 |
Os (mp-49) | 0.3028 | 0.000 | 1 |
Fe (mp-136) | 0.3013 | 0.097 | 1 |
Pr (mp-567630) | 0.2966 | 0.012 | 1 |
Hf (mp-103) | 0.3017 | 0.000 | 1 |
Ti (mp-46) | 0.3022 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Be_sv |
Final Energy/Atom-7.8115 eV |
Corrected Energy-62.4922 eV
-62.4922 eV = -62.4922 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)