Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.315 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2O2 + CdO |
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 MauguinR3m [166] |
Hall-R 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.000 | 68.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.003 | 68.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.003 | 273.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.004 | 68.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.005 | 68.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.011 | 156.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.013 | 192.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.013 | 68.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.013 | 156.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.014 | 302.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.014 | 96.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.014 | 117.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.015 | 185.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.016 | 126.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.020 | 205.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.020 | 302.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.024 | 244.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.027 | 117.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.028 | 156.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.029 | 263.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.030 | 185.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.033 | 277.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.035 | 185.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.037 | 87.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.038 | 185.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.039 | 288.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.042 | 263.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.046 | 234.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.049 | 126.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.057 | 156.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.061 | 78.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.063 | 111.1 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.066 | 273.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.066 | 185.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.066 | 273.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.068 | 117.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.068 | 302.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.070 | 156.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.070 | 273.4 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.072 | 341.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.072 | 166.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.074 | 222.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.078 | 29.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.084 | 222.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.086 | 126.9 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.088 | 341.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.090 | 214.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.093 | 263.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.094 | 244.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.095 | 96.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 57 | 44 | -3 | 0 | 0 |
57 | 131 | 44 | 3 | 0 | 0 |
44 | 44 | 99 | 0 | 0 | 0 |
-3 | 3 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | -3 |
0 | 0 | 0 | 0 | -3 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.2 | -3.5 | -3 | 2.1 | 0 | 0 |
-3.5 | 10.2 | -3 | -2.1 | 0 | 0 |
-3 | -3 | 12.9 | 0 | 0 | 0 |
2.1 | -2.1 | 0 | 44.8 | 0 | 0 |
0 | 0 | 0 | 0 | 44.8 | 4.2 |
0 | 0 | 0 | 0 | 4.2 | 27.4 |
Shear Modulus GV31 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiGaO2 (mp-8002) | 0.0373 | 0.061 | 3 |
NaTlO2 (mp-3056) | 0.0183 | 0.000 | 3 |
LiCrO2 (mp-772487) | 0.0256 | 0.002 | 3 |
LiCrO2 (mp-18793) | 0.0238 | 0.000 | 3 |
LiNiO2 (mp-554862) | 0.0296 | 0.012 | 3 |
Li4Cr3GaO8 (mp-770253) | 0.0380 | 0.019 | 4 |
Li2CrFeO4 (mp-770193) | 0.0547 | 1.011 | 4 |
Li4CrFe3O8 (mp-769996) | 0.0514 | 1.512 | 4 |
Li2CrFeO4 (mp-769983) | 0.0262 | 1.012 | 4 |
Li4CrFe3O8 (mp-769753) | 0.0558 | 1.511 | 4 |
Bi2Te3 (mp-568390) | 0.2141 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2061 | 0.530 | 2 |
VO (mp-714885) | 0.2270 | 0.025 | 2 |
PbS (mp-1057015) | 0.2478 | 0.001 | 2 |
In2Se3 (mp-20830) | 0.2116 | 0.530 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6823 | 0.005 | 5 |
Hg (mp-982872) | 0.2619 | 0.020 | 1 |
Se (mp-7755) | 0.3218 | 0.181 | 1 |
Te (mp-10654) | 0.3161 | 0.047 | 1 |
Te (mp-105) | 0.2843 | 0.047 | 1 |
P (mp-53) | 0.3522 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cd O |
Final Energy/Atom-3.9991 eV |
Corrected Energy-17.4009 eV
-17.4009 eV = -15.9963 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)