Final Magnetic Moment0.009 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-0.074 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Zn + Mg4Zn7 |
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> | 24.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 174.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 283.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 213.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 374.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 174.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 236.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 266.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 245.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 74.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 245.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 24.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 213.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 236.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 245.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 266.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 213.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 299.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 81.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 299.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 320.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 330.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 236.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 324.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 245.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 174.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 224.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 199.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 46 | 39 | 0 | 0 | 0 |
46 | 77 | 39 | 0 | 0 | 0 |
39 | 39 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.6 | -9.9 | -7.3 | 0 | 0 | 0 |
-9.9 | 22.6 | -7.3 | 0 | 0 | 0 |
-7.3 | -7.3 | 23.3 | 0 | 0 | 0 |
0 | 0 | 0 | 130 | 0 | 0 |
0 | 0 | 0 | 0 | 130 | 0 |
0 | 0 | 0 | 0 | 0 | 65.1 |
Shear Modulus GV13 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy0.70 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.2324 | 0.000 | 3 |
Zr2Fe3Ge (mp-21040) | 0.0540 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1228 | 0.099 | 3 |
Mg2Cu3Si (mp-10746) | 0.2329 | 0.000 | 3 |
Mn2Co3Ge (mp-22702) | 0.1813 | 0.140 | 3 |
ScRe2 (mp-11557) | 0.0732 | 0.000 | 2 |
TiFe2 (mp-567860) | 0.0796 | 0.061 | 2 |
LuTc2 (mp-1095487) | 0.0702 | 0.000 | 2 |
HfOs2 (mp-570960) | 0.0701 | 0.059 | 2 |
TbOs2 (mp-1095666) | 0.0745 | 0.000 | 2 |
Co (mp-1072089) | 0.2427 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Zn |
Final Energy/Atom-1.5024 eV |
Corrected Energy-18.0292 eV
-18.0292 eV = -18.0292 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)