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 / Atom0.018 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density7.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuP2 + 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-390) | <1 0 1> | <0 0 1> | -0.035 | 199.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | -0.026 | 199.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | -0.020 | 213.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | -0.007 | 227.8 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | -0.002 | 227.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | -0.002 | 113.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 99.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.001 | 113.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.003 | 327.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.003 | 227.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.003 | 227.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.004 | 270.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.004 | 284.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.004 | 270.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.005 | 57.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.005 | 327.5 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.007 | 227.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.007 | 227.8 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.008 | 227.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.008 | 170.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.009 | 185.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.011 | 185.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.011 | 227.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.012 | 290.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.015 | 99.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.018 | 57.0 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.023 | 299.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 0.027 | 156.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.029 | 270.5 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.029 | 256.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.029 | 208.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.029 | 270.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.033 | 142.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.034 | 185.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.034 | 113.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.035 | 129.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.039 | 170.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.041 | 341.7 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.044 | 290.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.052 | 227.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.053 | 270.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.056 | 161.5 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.057 | 251.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.058 | 57.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.058 | 299.0 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.063 | 290.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.066 | 299.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.068 | 85.4 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.069 | 256.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.069 | 251.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
142 | 152 | 72 | 0 | 0 | 0 |
152 | 142 | 72 | 0 | 0 | 0 |
72 | 72 | 248 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | -5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-45.8 | 49.8 | -1.1 | 0 | 0 | 0 |
49.8 | -45.8 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0.1 |
0 | 0 | 0 | 0 | 0.1 | -191.2 |
Shear Modulus GV24 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR-18 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy-11.83 |
Poisson's Ratio0.49 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuP (mp-675589) | 0.7078 | 0.020 | 3 |
LiCu2P (mp-22716) | 0.5636 | 0.041 | 3 |
Li2ZnSi (mp-1087492) | 0.5076 | 0.103 | 3 |
LaF3 (mp-8354) | 0.7262 | 0.020 | 2 |
PuF3 (mp-8033) | 0.7191 | 0.000 | 2 |
K3P (mp-7897) | 0.7231 | 0.010 | 2 |
Rb3As (mp-7898) | 0.7243 | 0.000 | 2 |
Mg3Pd (mp-1079229) | 0.7265 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv P |
Final Energy/Atom-4.4098 eV |
Corrected Energy-35.2786 eV
-35.2786 eV = -35.2786 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)