Final Magnetic Moment0.011 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 / Atom0.321 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.366 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. |
Density6.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrH |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 81.1 |
C (mp-48) | <1 0 0> | <1 0 1> | 209.3 |
C (mp-48) | <1 1 0> | <1 0 1> | 167.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 124.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 139.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 106.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 143.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 194.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 193.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 156.0 |
C (mp-48) | <1 1 1> | <1 0 1> | 167.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 173.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 149.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 193.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 187.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 194.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 218.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 237.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 251.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 43.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 93.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 218.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 237.2 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 292.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
288 | 207 | 88 | 0 | 0 | 0 |
207 | 288 | 88 | 0 | 0 | 0 |
88 | 88 | 424 | 0 | 0 | 0 |
0 | 0 | 0 | -64 | 0 | 0 |
0 | 0 | 0 | 0 | -64 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -5.1 | -0.5 | 0 | 0 | 0 |
-5.1 | 7.3 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | -15.7 | 0 | 0 |
0 | 0 | 0 | 0 | -15.7 | 0 |
0 | 0 | 0 | 0 | 0 | 24.9 |
Shear Modulus GV24 GPa |
Bulk Modulus KV196 GPa |
Shear Modulus GR205 GPa |
Bulk Modulus KR196 GPa |
Shear Modulus GVRH114 GPa |
Bulk Modulus KVRH196 GPa |
Elastic Anisotropy-4.42 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.1288 | 0.099 | 3 |
CdInS2 (mp-20519) | 0.0834 | 0.190 | 3 |
LiZrSe2 (mp-1001615) | 0.1660 | 0.000 | 3 |
LiTiTe2 (mp-10189) | 0.0835 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.0463 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4991 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5226 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5115 | 0.073 | 4 |
Li5Nb2Co3O10 (mp-771205) | 0.5552 | 0.086 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5164 | 0.107 | 4 |
VP (mp-569402) | 0.0526 | 0.391 | 2 |
HfN (mp-1096994) | 0.0351 | 0.032 | 2 |
RuN (mp-999195) | 0.0058 | 0.485 | 2 |
BaO (mp-1008500) | 0.0231 | 0.026 | 2 |
ZrN (mp-1093992) | 0.0351 | 0.046 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5944 | 0.005 | 5 |
Na (mp-999501) | 0.3753 | 0.116 | 1 |
Xe (mp-979286) | 0.6553 | 0.006 | 1 |
Sb (mp-632286) | 0.6385 | 0.059 | 1 |
Bi (mp-567379) | 0.5339 | 0.062 | 1 |
Te (mp-570459) | 0.5732 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv H |
Final Energy/Atom-6.1254 eV |
Corrected Energy-24.5018 eV
-24.5018 eV = -24.5018 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)