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 OrderingNM |
Formation Energy / Atom0.028 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.350 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. |
Density7.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeN |
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 |
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> | 26.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 219.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 47.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 166.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 26.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 129.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 207.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 227.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 196.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 213.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 172.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 136.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 150.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 68.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 197.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 272.8 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 196.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 201.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 178.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 219.3 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 196.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 213.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 196.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 227.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 136.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 164.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 213.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
481 | 139 | 147 | 0 | 0 | 0 |
139 | 481 | 147 | 0 | 0 | 0 |
147 | 147 | 692 | 0 | 0 | 0 |
0 | 0 | 0 | 138 | 0 | 0 |
0 | 0 | 0 | 0 | 138 | 0 |
0 | 0 | 0 | 0 | 0 | 171 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.6 | -0.4 | 0 | 0 | 0 |
-0.6 | 2.4 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.6 | 0 | 0 | 0 |
0 | 0 | 0 | 7.3 | 0 | 0 |
0 | 0 | 0 | 0 | 7.3 | 0 |
0 | 0 | 0 | 0 | 0 | 5.9 |
Shear Modulus GV170 GPa |
Bulk Modulus KV280 GPa |
Shear Modulus GR163 GPa |
Bulk Modulus KR273 GPa |
Shear Modulus GVRH167 GPa |
Bulk Modulus KVRH276 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.1776 | 0.266 | 3 |
CdInS2 (mp-20519) | 0.1900 | 0.190 | 3 |
LiTiS2 (mp-9615) | 0.1350 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.1032 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.1626 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5521 | 1.300 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5674 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5590 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.5711 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5701 | 0.107 | 4 |
VH (mp-1017530) | 0.0589 | 0.285 | 2 |
TiSb (mp-569640) | 0.0537 | 0.289 | 2 |
ScC (mp-999203) | 0.0580 | 0.600 | 2 |
TiH (mp-998969) | 0.0051 | 0.227 | 2 |
PdN (mp-999303) | 0.0539 | 0.881 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6045 | 0.139 | 5 |
Na (mp-999501) | 0.1172 | 0.114 | 1 |
Xe (mp-979286) | 0.6103 | 0.006 | 1 |
Sb (mp-632286) | 0.6213 | 0.059 | 1 |
Bi (mp-567379) | 0.6202 | 0.059 | 1 |
Te (mp-570459) | 0.5898 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv N |
Final Energy/Atom-8.1825 eV |
Corrected Energy-32.7299 eV
-32.7299 eV = -32.7299 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)