Final Magnetic Moment0.001 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 / Atom0.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.220 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. |
Density8.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBe + Ag |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.001 | 193.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.001 | 110.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.002 | 63.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.004 | 63.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.005 | 67.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.005 | 286.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.006 | 247.7 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.007 | 110.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.007 | 270.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.008 | 202.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.010 | 286.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.013 | 180.2 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.013 | 286.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.016 | 254.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.016 | 15.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.016 | 143.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.017 | 238.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.018 | 202.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.021 | 63.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.021 | 238.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.022 | 270.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.026 | 159.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.027 | 63.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.029 | 127.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.036 | 79.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.040 | 254.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.044 | 159.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.044 | 207.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.045 | 90.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.048 | 143.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.050 | 165.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.053 | 202.7 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.055 | 238.9 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.055 | 159.3 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.060 | 360.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.063 | 143.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.066 | 143.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.067 | 202.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.070 | 202.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.071 | 110.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.074 | 191.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.078 | 127.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.082 | 292.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.082 | 270.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.083 | 334.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.086 | 331.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.092 | 127.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.097 | 207.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.106 | 270.7 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.108 | 135.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 99 | 99 | 0 | 0 | 0 |
99 | 101 | 99 | 0 | 0 | 0 |
99 | 99 | 101 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
467.9 | -232.3 | -232.3 | 0 | 0 | 0 |
-232.3 | 467.9 | -232.3 | 0 | 0 | 0 |
-232.3 | -232.3 | 467.9 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.1 | 0 |
0 | 0 | 0 | 0 | 0 | 20.1 |
Shear Modulus GV30 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy81.24 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Al3Tl (mp-983584) | 0.0000 | 0.284 | 2 |
Ho3Zr (mp-981545) | 0.0000 | 0.085 | 2 |
Ti3Ni (mp-981209) | 0.0000 | 0.129 | 2 |
Sm3Pd (mp-978802) | 0.0000 | 0.277 | 2 |
Nd3Al (mp-976358) | 0.0000 | 0.032 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.000 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Ag |
Final Energy/Atom-2.8388 eV |
Corrected Energy-11.3553 eV
-11.3553 eV = -11.3553 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)