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-0.045 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2In + Na |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 359.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 109.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 263.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 54.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 220.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 119.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 311.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 138.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 277.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 191.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 287.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 119.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 167.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 54.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 273.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 215.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 273.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 277.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 287.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 119.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 311.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 138.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 277.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 215.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 143.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 215.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 143.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 215.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 208.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 208.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 218.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 215.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 208.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 215.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 215.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 218.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 343.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 245.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
23 | 35 | 16 | 0 | 0 | 0 |
35 | 23 | 16 | 0 | 0 | 0 |
16 | 16 | 35 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-29.4 | 53.2 | -11.1 | 0 | 0 | 0 |
53.2 | -29.4 | -11.1 | 0 | 0 | 0 |
-11.1 | -11.1 | 38.7 | 0 | 0 | 0 |
0 | 0 | 0 | 313.3 | 0 | 0 |
0 | 0 | 0 | 0 | 313.3 | 0 |
0 | 0 | 0 | 0 | 0 | 100.3 |
Shear Modulus GV4 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy-2.27 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0186 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0797 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0940 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0800 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0869 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1793 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3254 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3712 | 0.193 | 4 |
TiAl (mp-1953) | 0.0060 | 0.000 | 2 |
YbPu3 (mp-979982) | 0.0060 | 0.282 | 2 |
LiAl3 (mp-975906) | 0.0057 | 0.022 | 2 |
CeAg (mp-11841) | 0.0040 | 0.066 | 2 |
Pr (mp-97) | 0.0788 | 0.008 | 1 |
Sm (mp-21377) | 0.0805 | 0.010 | 1 |
Th (mp-37) | 0.0876 | 0.000 | 1 |
Rb (mp-12628) | 0.0745 | 0.015 | 1 |
La (mp-156) | 0.0143 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv In_d |
Final Energy/Atom-1.7171 eV |
Corrected Energy-6.8682 eV
-6.8682 eV = -6.8682 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)