Final Magnetic Moment0.002 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 / Atom0.049 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density1.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb + 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] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 272.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 100.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 215.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 128.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 135.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 215.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 272.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 215.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 100.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 181.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 100.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 181.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 200.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 215.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 128.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 135.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 43.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 215.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 301.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 172.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 215.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 215.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 258.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 344.2 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 100.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 344.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 215.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 100.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 272.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 181.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 215.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 172.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 258.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 344.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 215.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 172.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 86.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 43.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 181.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.0843 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.1875 | 0.005 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.2611 | 0.031 | 3 |
MnGaFe2 (mp-1065753) | 0.0565 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2494 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3370 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3827 | 0.193 | 4 |
MgPb3 (mp-976824) | 0.0029 | 0.030 | 2 |
Nd3Cr (mp-976410) | 0.0115 | 0.367 | 2 |
Al3Tc (mp-867347) | 0.0086 | 0.058 | 2 |
Cr3Fe (mp-1064729) | 0.0175 | 0.274 | 2 |
Zn3Sn (mp-971950) | 0.0115 | 0.120 | 2 |
In (mp-85) | 0.0588 | 0.037 | 1 |
Na (mp-974920) | 0.0264 | 0.002 | 1 |
Rb (mp-975519) | 0.1000 | 0.017 | 1 |
Tl (mp-151) | 0.0146 | 0.010 | 1 |
Sn (mp-623511) | 0.0662 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv |
Final Energy/Atom-1.0144 eV |
Corrected Energy-4.0577 eV
-4.0577 eV = -4.0577 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)