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-0.547 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. |
Density5.98 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.000 | 267.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 61.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 61.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.002 | 267.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.007 | 61.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.008 | 61.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.009 | 199.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.010 | 275.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.011 | 267.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.013 | 199.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.017 | 144.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.020 | 61.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.021 | 267.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.021 | 199.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.023 | 199.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.026 | 199.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.027 | 185.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.028 | 267.3 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 0.030 | 287.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.035 | 238.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.036 | 267.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.041 | 267.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.043 | 144.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.045 | 267.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.047 | 199.1 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 0.048 | 72.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.057 | 287.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.059 | 144.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.065 | 61.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.066 | 287.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.070 | 278.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.074 | 159.3 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.077 | 268.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.082 | 185.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.087 | 61.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.091 | 226.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.097 | 278.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.100 | 267.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.100 | 275.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.100 | 159.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.103 | 102.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.105 | 287.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.117 | 159.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.119 | 185.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.121 | 185.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.122 | 238.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.124 | 318.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.126 | 199.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.127 | 61.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.128 | 267.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 22 | 21 | 4 | 0 | 0 |
22 | 68 | 21 | -4 | 0 | 0 |
21 | 21 | 58 | 0 | 0 | 0 |
4 | -4 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 4 |
0 | 0 | 0 | 0 | 4 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.2 | -4.7 | -4.9 | -6.5 | 0 | 0 |
-4.7 | 18.2 | -4.9 | 6.5 | 0 | 0 |
-4.9 | -4.9 | 21 | 0 | 0 | 0 |
-6.5 | 6.5 | 0 | 77.8 | 0 | 0 |
0 | 0 | 0 | 0 | 77.8 | -13 |
0 | 0 | 0 | 0 | -13 | 45.8 |
Shear Modulus GV19 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.53 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu(ZnAs)2 (mp-1017559) | 0.0279 | 0.000 | 3 |
Eu(AlSi)2 (mp-990880) | 0.0525 | 0.000 | 3 |
Ca(ZnP)2 (mp-9569) | 0.0708 | 0.000 | 3 |
Eu(AlGe)2 (mp-20151) | 0.0596 | 0.000 | 3 |
Eu(AlGe)2 (mp-990876) | 0.0687 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3539 | 0.038 | 4 |
LiCaGaN2 (mp-570948) | 0.7231 | 0.000 | 4 |
LiFeCuS2 (mp-755288) | 0.3379 | 0.121 | 4 |
Bi2O3 (mp-1017552) | 0.2366 | 0.070 | 2 |
Pu2O3 (mp-21423) | 0.2277 | 0.067 | 2 |
Ce2O3 (mp-2721) | 0.2234 | 0.039 | 2 |
Th2N3 (mp-1940) | 0.2330 | 0.118 | 2 |
Ce2O3 (mp-906096) | 0.2300 | 0.039 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Sb Ba_sv |
Final Energy/Atom-2.9488 eV |
Corrected Energy-14.7442 eV
-14.7442 eV = -14.7442 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)