Final Magnetic Moment0.004 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-0.091 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. |
Density6.32 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 157.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 222.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 222.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 261.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 261.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 209.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 271.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 271.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 222.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 261.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 222.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 271.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 261.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 148.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 296.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 261.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 261.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 222.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 209.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 74.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 261.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 261.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 261.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 157.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 104.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 261.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 296.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 261.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 271.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 157.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 222.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 52.3 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 313.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 261.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 261.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 209.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 209.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 261.6 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 222.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 74.0 |
Au (mp-81) | <1 1 1> | <1 1 1> | 90.6 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 271.9 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 313.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 261.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 222.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 261.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 261.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 222.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
26 | 29 | 29 | 0 | 0 | 0 |
29 | 26 | 29 | 0 | 0 | 0 |
29 | 29 | 26 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-213.5 | 112.6 | 112.6 | 0 | 0 | 0 |
112.6 | -213.5 | 112.6 | 0 | 0 | 0 |
112.6 | 112.6 | -213.5 | 0 | 0 | 0 |
0 | 0 | 0 | 43.5 | 0 | 0 |
0 | 0 | 0 | 0 | 43.5 | 0 |
0 | 0 | 0 | 0 | 0 | 43.5 |
Shear Modulus GV13 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR-4 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy-20.47 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCdHg2 (mp-976220) | 0.0000 | 0.002 | 3 |
La2ZnAg (mp-973957) | 0.0000 | 0.006 | 3 |
Ca2AgPb (mp-864991) | 0.0000 | 0.000 | 3 |
Ac2ZnSi (mp-866289) | 0.0000 | 0.000 | 3 |
AlCuSe2 (mp-1067556) | 0.0000 | 0.780 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
K3Si (mp-973528) | 0.0000 | 0.333 | 2 |
NaYb3 (mp-980189) | 0.0000 | 0.083 | 2 |
RbTl3 (mp-975198) | 0.0000 | 0.071 | 2 |
Nb3Ni (mp-999396) | 0.0000 | 0.134 | 2 |
Ti3Ga (mp-998988) | 0.0000 | 0.129 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cd |
Final Energy/Atom-1.0988 eV |
Corrected Energy-4.3952 eV
-4.3952 eV = -4.3952 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)