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-0.280 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. |
Density5.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP + Li(CuP)2 + Cu |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.000 | 56.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 182.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.001 | 126.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.002 | 224.5 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 0.003 | 162.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.004 | 182.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.005 | 266.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.006 | 132.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.007 | 266.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.012 | 266.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.013 | 266.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.013 | 168.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.013 | 168.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.014 | 120.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.014 | 99.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.015 | 112.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.018 | 266.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.018 | 98.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.021 | 168.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 0.021 | 162.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.025 | 182.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.025 | 266.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.027 | 84.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.029 | 266.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.035 | 216.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.036 | 90.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.038 | 331.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.041 | 331.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.044 | 260.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.045 | 168.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.047 | 252.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.048 | 126.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.052 | 132.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 0.054 | 299.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.057 | 140.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.058 | 182.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.059 | 104.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.060 | 168.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.066 | 331.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.068 | 224.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.076 | 224.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.085 | 182.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.086 | 70.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.087 | 126.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.088 | 126.3 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.092 | 322.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.092 | 240.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 1> | 0.098 | 270.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.099 | 90.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.102 | 132.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
158 | 90 | 28 | 15 | 0 | 0 |
90 | 158 | 28 | -15 | 0 | 0 |
28 | 28 | 133 | 0 | 0 | 0 |
15 | -15 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 15 |
0 | 0 | 0 | 0 | 15 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | -7.5 | -0.9 | -10.8 | 0 | 0 |
-7.5 | 11.8 | -0.9 | 10.8 | 0 | 0 |
-0.9 | -0.9 | 7.9 | 0 | 0 | 0 |
-10.8 | 10.8 | 0 | 50.7 | 0 | 0 |
0 | 0 | 0 | 0 | 50.7 | -21.6 |
0 | 0 | 0 | 0 | -21.6 | 38.5 |
Shear Modulus GV37 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy2.32 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuP (mp-675589) | 0.5319 | 0.020 | 3 |
Li2ZnSi (mp-571566) | 0.4757 | 0.000 | 3 |
Li2ZnGe (mp-569115) | 0.4449 | 0.000 | 3 |
Mg2SiPt (mp-14793) | 0.5689 | 0.000 | 3 |
Li2ZnSi (mp-1087492) | 0.4639 | 0.103 | 3 |
Cu3P (mp-7540) | 0.5636 | 0.060 | 2 |
Al3Ir (mp-2294) | 0.6324 | 0.000 | 2 |
Mg3Au (mp-1078964) | 0.6385 | 0.021 | 2 |
LiAl (mp-1079240) | 0.5588 | 0.087 | 2 |
NaTl (mp-1079298) | 0.5487 | 0.062 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P |
Final Energy/Atom-4.1601 eV |
Corrected Energy-33.2808 eV
Uncorrected energy = -33.2808 eV
Corrected energy = -33.2808 eV
|
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)