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-0.659 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. |
Density5.97 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 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] |
---|---|---|---|---|
C (mp-66) | <1 1 1> | <0 0 1> | 0.000 | 88.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.000 | 164.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.001 | 88.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.001 | 240.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.003 | 12.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.006 | 113.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.013 | 202.3 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.015 | 259.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.018 | 94.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.027 | 164.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.034 | 202.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.034 | 40.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.034 | 202.3 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.037 | 204.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.038 | 113.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.039 | 113.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.048 | 204.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.057 | 202.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.057 | 163.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.057 | 81.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.058 | 37.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.061 | 163.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.062 | 122.4 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 0.066 | 170.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.069 | 163.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.077 | 163.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.082 | 204.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.087 | 163.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.088 | 37.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.089 | 37.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.093 | 299.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.093 | 163.2 |
Au (mp-81) | <1 1 0> | <1 1 1> | 0.107 | 170.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.107 | 88.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.108 | 139.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.108 | 294.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.111 | 37.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.125 | 240.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.126 | 139.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.128 | 259.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.145 | 88.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.146 | 202.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 0.149 | 213.9 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.149 | 306.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.151 | 240.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.167 | 212.1 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.173 | 306.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.173 | 212.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.191 | 316.1 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.196 | 113.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 80 | 79 | -16 | 0 | 0 |
80 | 231 | 79 | 16 | 0 | 0 |
79 | 79 | 220 | 0 | 0 | 0 |
-16 | 16 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | -16 |
0 | 0 | 0 | 0 | -16 | 76 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.6 | -1.4 | 2.3 | 0 | 0 |
-1.6 | 5.5 | -1.4 | -2.3 | 0 | 0 |
-1.4 | -1.4 | 5.6 | 0 | 0 | 0 |
2.3 | -2.3 | 0 | 22.1 | 0 | 0 |
0 | 0 | 0 | 0 | 22.1 | 4.6 |
0 | 0 | 0 | 0 | 4.6 | 14.2 |
Shear Modulus GV64 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf(CuP)2 (mp-15986) | 0.1309 | 0.000 | 3 |
Sm(MgSb)2 (mp-1068052) | 0.1094 | 0.027 | 3 |
Yb(ZnSb)2 (mp-1068431) | 0.1221 | 0.000 | 3 |
U(CuAs)2 (mp-1069723) | 0.0856 | 0.114 | 3 |
U(CuP)2 (mp-21478) | 0.1234 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3383 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3766 | 0.124 | 4 |
Ce2O3 (mp-2721) | 0.0589 | 0.044 | 2 |
Ho2O3 (mp-13065) | 0.0854 | 0.068 | 2 |
Er2O3 (mp-13066) | 0.0892 | 0.074 | 2 |
Tm2O3 (mp-13067) | 0.0879 | 0.080 | 2 |
Ce2O3 (mp-906096) | 0.0629 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cu_pv P |
Final Energy/Atom-6.1736 eV |
Corrected Energy-30.8682 eV
-30.8682 eV = -30.8682 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)