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 OrderingNon-magnetic |
Formation Energy / Atom0.173 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.173 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg + Rb |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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 1> | <0 1 0> | 318.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 91.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 227.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 318.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 91.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 110.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 318.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 227.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 200.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 110.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 318.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 227.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 227.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 110.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 227.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 175.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 45.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 45.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 182.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 227.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 45.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 318.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 100.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 45.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 200.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 318.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 136.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 175.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 227.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 227.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 227.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 200.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 318.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 318.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 227.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 45.5 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 136.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 227.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 227.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 318.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 45.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 182.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 182.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 220.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 136.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 182.2 |
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 |
---|---|---|---|
Eu3As4 (mp-608321) | 0.6183 | 0.000 | 2 |
Sr3P4 (mp-14288) | 0.6386 | 0.000 | 2 |
Ba3P4 (mp-14289) | 0.6856 | 0.000 | 2 |
Sr3As4 (mp-15339) | 0.5067 | 0.000 | 2 |
Ag2S (mp-32791) | 0.7027 | 0.088 | 2 |
CeAgP2 (mp-675111) | 0.7473 | 0.204 | 3 |
K2(CuTe)5 (mp-28737) | 0.7457 | 0.000 | 3 |
NbSeI3 (mp-541817) | 0.6631 | 0.000 | 3 |
NbSeBr3 (mp-23498) | 0.7462 | 0.000 | 3 |
MoS2Cl3 (mp-27866) | 0.6962 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points52 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Mg_pv |
Final Energy/Atom-1.0021 eV |
Corrected Energy-6.0127 eV
-6.0127 eV = -6.0127 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)