Final Magnetic Moment0.995 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 / Atom0.185 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.284 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbGe + 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 256.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 256.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 256.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 273.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 216.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 72.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 156.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 195.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 288.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 273.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 256.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 170.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 216.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 156.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 313.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 288.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 288.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 195.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 195.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 181.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 195.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 195.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 195.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 352.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 288.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 195.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 273.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 256.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 313.1 |
BN (mp-984) | <1 0 0> | <1 0 1> | 288.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 313.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 273.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 117.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 256.4 |
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 |
---|---|---|---|
LiMgSnPd (mp-7555) | 0.6839 | 0.000 | 4 |
LiMgSbPt (mp-571584) | 0.6839 | 0.080 | 4 |
TiFeCoSi (mp-998971) | 0.6839 | 0.027 | 4 |
LiMgSbPd (mp-10179) | 0.6839 | 0.066 | 4 |
TiGaFeCo (mp-998964) | 0.6839 | 0.000 | 4 |
UAg3 (mp-979274) | 0.1531 | 0.386 | 2 |
Rb3Os (mp-974846) | 0.0609 | 1.398 | 2 |
TcAs3 (mp-972202) | 0.0691 | 0.574 | 2 |
NpSb (mp-20055) | 0.1534 | 0.012 | 2 |
Rh3F (mp-974386) | 0.1215 | 0.707 | 2 |
Li3Si3Ag2 (mp-29165) | 0.5437 | 0.125 | 3 |
EuAg2Sn (mp-865192) | 0.6049 | 0.005 | 3 |
NaY2In (mp-635327) | 0.6262 | 0.508 | 3 |
GdCdPd2 (mp-866034) | 0.6246 | 0.000 | 3 |
Li2CuGe (mp-676117) | 0.4624 | 0.000 | 3 |
Sc (mp-10641) | 0.6694 | 0.104 | 1 |
Hg (mp-1017981) | 0.6621 | 0.002 | 1 |
Li (mp-567337) | 0.6828 | 0.003 | 1 |
Br (mp-673171) | 0.6839 | 0.616 | 1 |
Sb (mp-7761) | 0.5698 | 0.237 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ge_d |
Final Energy/Atom-1.6951 eV |
Corrected Energy-6.7802 eV
-6.7802 eV = -6.7802 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)