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-0.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 157.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.000 | 52.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 157.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.002 | 233.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.002 | 174.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.003 | 227.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.005 | 227.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.005 | 332.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.005 | 52.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.006 | 227.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.006 | 227.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.009 | 227.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.010 | 168.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.015 | 201.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.019 | 70.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.019 | 122.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.019 | 332.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.019 | 227.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.020 | 302.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.021 | 235.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.031 | 116.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.032 | 210.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.033 | 189.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.033 | 332.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.043 | 189.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.047 | 341.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.047 | 151.8 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.047 | 265.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.049 | 302.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.051 | 233.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.056 | 227.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.062 | 70.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.066 | 58.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.066 | 201.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.066 | 227.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.068 | 70.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.070 | 336.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.073 | 280.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.076 | 58.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.077 | 140.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.078 | 134.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.080 | 189.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.083 | 174.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.087 | 151.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.092 | 52.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.093 | 227.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.094 | 269.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.096 | 269.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.098 | 52.5 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.101 | 210.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 29 | 23 | -2 | 0 | 0 |
29 | 87 | 23 | 2 | 0 | 0 |
23 | 23 | 71 | 0 | 0 | 0 |
-2 | 2 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | -2 |
0 | 0 | 0 | 0 | -2 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -3.8 | -3.3 | 2.8 | 0 | 0 |
-3.8 | 13.7 | -3.3 | -2.8 | 0 | 0 |
-3.3 | -3.3 | 16.3 | 0 | 0 | 0 |
2.8 | -2.8 | 0 | 90.4 | 0 | 0 |
0 | 0 | 0 | 0 | 90.4 | 5.6 |
0 | 0 | 0 | 0 | 5.6 | 34.9 |
Shear Modulus GV22 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy1.21 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb(CuS)2 (mp-1080149) | 0.0490 | 0.000 | 3 |
Yb(ZnP)2 (mp-9582) | 0.0590 | 0.000 | 3 |
Ca(ZnAs)2 (mp-9571) | 0.0666 | 0.000 | 3 |
Yb(ZnAs)2 (mp-10314) | 0.0496 | 0.000 | 3 |
Yb(ZnSb)2 (mp-1068431) | 0.0446 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.2841 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.2913 | 0.262 | 4 |
Pu2O3 (mp-908430) | 0.2085 | 0.073 | 2 |
Bi2O3 (mp-1017552) | 0.2110 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.1725 | 0.073 | 2 |
Ce2O3 (mp-2721) | 0.1922 | 0.044 | 2 |
Ce2O3 (mp-906096) | 0.2048 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Zn Sb |
Final Energy/Atom-3.0032 eV |
Corrected Energy-15.4002 eV
Uncorrected energy = -15.0162 eV
Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV
Corrected energy = -15.4002 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)