Final Magnetic Moment0.006 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-0.139 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP62c [190] |
HallP 6c 2c |
Point Group6m2 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 215.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 209.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 282.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 217.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 282.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 272.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 217.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 226.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 272.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 282.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 301.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 301.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 188.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 272.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 272.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 209.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 104.5 |
BN (mp-984) | <1 1 1> | <1 0 1> | 301.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 301.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 217.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 52.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 272.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 209.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 217.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 261.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 301.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 156.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 326.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 209.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 209.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 217.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 209.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 261.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 156.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 313.6 |
C (mp-66) | <1 0 0> | <1 1 0> | 282.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 226.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 217.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 217.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 28 | 26 | 0 | 0 | 0 |
28 | 85 | 26 | 0 | 0 | 0 |
26 | 26 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14 | -3.5 | -3.5 | 0 | 0 | 0 |
-3.5 | 14 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 48.5 | 0 | 0 |
0 | 0 | 0 | 0 | 48.5 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Shear Modulus GV25 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdInPd (mp-642019) | 0.6192 | 0.251 | 3 |
In(MoSe)3 (mp-20152) | 0.6358 | 0.009 | 3 |
HfGaPd (mp-20381) | 0.6202 | 0.000 | 3 |
ScSnPd (mp-17092) | 0.5266 | 0.000 | 3 |
MgGaAu (mp-1080605) | 0.6289 | 0.000 | 3 |
Ba3Pb5 (mp-630923) | 0.6699 | 0.000 | 2 |
MgSi (mp-1073745) | 0.6718 | 0.206 | 2 |
Mg4Si3 (mp-1074526) | 0.6157 | 0.167 | 2 |
Zr3Rh5 (mp-2626) | 0.6379 | 0.000 | 2 |
ZrCu (mp-1080022) | 0.6127 | 0.022 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ga_d |
Final Energy/Atom-2.2130 eV |
Corrected Energy-39.8341 eV
-39.8341 eV = -39.8341 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)