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 / Atom-0.089 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCu2 + Mg2Cu |
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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 0.002 | 278.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.006 | 145.5 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.006 | 224.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.008 | 257.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.008 | 154.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.008 | 138.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 0.009 | 119.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.011 | 56.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.012 | 39.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 0.013 | 99.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.014 | 158.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.015 | 178.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.019 | 99.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.022 | 210.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.023 | 42.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.023 | 70.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.025 | 42.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.029 | 154.2 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.029 | 139.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.032 | 70.1 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 0.032 | 99.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.033 | 70.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.042 | 56.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.050 | 178.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.052 | 112.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.054 | 158.3 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.056 | 121.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.057 | 79.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.058 | 98.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.058 | 178.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.062 | 178.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 0.063 | 79.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.064 | 121.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.071 | 126.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.074 | 178.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.075 | 196.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.076 | 158.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.077 | 158.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.084 | 126.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.086 | 194.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.094 | 84.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 0.099 | 139.1 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.103 | 224.4 |
WS2 (mp-224) | <1 1 1> | <1 0 1> | 0.103 | 315.3 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.105 | 121.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.105 | 158.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.109 | 121.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.110 | 210.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.110 | 322.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.113 | 112.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
135 | 17 | 56 | 0 | 0 | 0 |
17 | 135 | 56 | 0 | 0 | 0 |
56 | 56 | 90 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | 1.9 | -7.7 | 0 | 0 | 0 |
1.9 | 10.4 | -7.7 | 0 | 0 | 0 |
-7.7 | -7.7 | 20.8 | 0 | 0 | 0 |
0 | 0 | 0 | 16.5 | 0 | 0 |
0 | 0 | 0 | 0 | 16.5 | 0 |
0 | 0 | 0 | 0 | 0 | 68.2 |
Shear Modulus GV43 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy2.43 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.5019 | 0.008 | 3 |
NaLi5N2 (mp-29929) | 0.6235 | 0.247 | 3 |
Li3Si3Ag2 (mp-29165) | 0.6054 | 0.127 | 3 |
MnIn2W (mp-632623) | 0.6418 | 0.703 | 3 |
ThInAg2 (mp-862932) | 0.6160 | 0.000 | 3 |
VFeCoGe (mp-1063914) | 0.7205 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.7205 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.7205 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.7205 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.7205 | 0.028 | 4 |
LiMg (mp-976239) | 0.1600 | 0.011 | 2 |
LiMg (mp-976244) | 0.3967 | 0.019 | 2 |
ZrRh (mp-1017545) | 0.1278 | 0.051 | 2 |
MgNb2 (mp-1061772) | 0.3832 | 0.153 | 2 |
CaMg (mp-1094998) | 0.2962 | 0.001 | 2 |
Cu (mp-1010136) | 0.4016 | 0.036 | 1 |
Mg (mp-1056351) | 0.4189 | 0.029 | 1 |
Ca (mp-166) | 0.4056 | 0.021 | 1 |
Ca (mp-21) | 0.3921 | 0.024 | 1 |
Ba (mp-1096840) | 0.3862 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cu_pv |
Final Energy/Atom-2.9391 eV |
Corrected Energy-11.7563 eV
-11.7563 eV = -11.7563 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)