Final Magnetic Moment0.000 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-0.311 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuGe |
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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.003 | 70.0 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.008 | 277.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.013 | 140.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 1> | 0.014 | 315.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.016 | 270.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 0.023 | 30.5 |
CsI (mp-614603) | <1 1 1> | <0 1 1> | 0.025 | 213.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 0.025 | 91.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 1 1> | 0.029 | 182.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.031 | 157.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.031 | 275.7 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 0.032 | 91.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.032 | 157.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 0.032 | 30.5 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.042 | 140.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.042 | 213.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.042 | 157.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.043 | 234.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 0.044 | 213.4 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 0.044 | 61.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 0.044 | 171.9 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 0.044 | 61.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.047 | 140.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.050 | 216.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.052 | 39.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.057 | 270.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.059 | 246.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.066 | 140.0 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 0.067 | 315.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.067 | 140.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.069 | 162.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.070 | 152.4 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.071 | 315.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.072 | 72.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.072 | 144.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.073 | 18.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.073 | 234.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.073 | 61.0 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.074 | 61.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.074 | 162.6 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 0.075 | 315.1 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.075 | 24.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.077 | 140.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.080 | 140.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.082 | 162.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.084 | 289.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.084 | 315.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.087 | 24.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.089 | 72.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.090 | 98.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 54 | -31 | 0 | 0 | 0 |
54 | 122 | 54 | 0 | 0 | 0 |
-31 | 54 | 102 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25 | -18.8 | 17.6 | 0 | 0 | 0 |
-18.8 | 24.8 | -18.8 | 0 | 0 | 0 |
17.6 | -18.8 | 25.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17.2 | 0 | 0 |
0 | 0 | 0 | 0 | 136.3 | 0 |
0 | 0 | 0 | 0 | 0 | 17.2 |
Shear Modulus GV41 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy8.16 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YHfMg6 (mp-1022697) | 0.3663 | 0.094 | 3 |
MnGaNi2 (mp-604537) | 0.6815 | 0.007 | 3 |
Rb3Ge (mp-974997) | 0.3447 | 0.286 | 2 |
Rb3Os (mp-974846) | 0.3414 | 1.412 | 2 |
Rh3F (mp-974386) | 0.3552 | 0.717 | 2 |
TcAs3 (mp-972202) | 0.3419 | 0.580 | 2 |
YMg3 (mp-1100166) | 0.2005 | 0.031 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv Ge_d |
Final Energy/Atom-3.4464 eV |
Corrected Energy-27.5713 eV
-27.5713 eV = -27.5713 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)