Final Magnetic Moment0.880 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 / Atom0.101 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.160 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb8In11 + 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 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 199.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 168.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 168.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 222.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 253.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 253.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 199.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 222.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 253.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 253.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 159.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 199.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 210.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 168.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 297.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 253.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 199.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 199.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 199.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 222.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 199.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 359.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 253.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 199.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 199.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 199.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 279.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 253.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 210.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 224.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 297.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 297.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 279.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 279.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 319.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 319.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 14 | 5 | 0 | 0 | 0 |
14 | 8 | 5 | 0 | 0 | 0 |
5 | 5 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-57.3 | 117.7 | -30.9 | 0 | 0 | 0 |
117.7 | -57.3 | -30.9 | 0 | 0 | 0 |
-30.9 | -30.9 | 136.9 | 0 | 0 | 0 |
0 | 0 | 0 | 4076.3 | 0 | 0 |
0 | 0 | 0 | 0 | 4076.3 | 0 |
0 | 0 | 0 | 0 | 0 | 503.7 |
Shear Modulus GV1 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0783 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.1414 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.0111 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.1757 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.0195 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3272 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3416 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3896 | 0.193 | 4 |
CsCa3 (mp-984523) | 0.0055 | 0.259 | 2 |
Rb3Mn (mp-974970) | 0.0166 | 0.689 | 2 |
HgPt (mp-623) | 0.0193 | 0.113 | 2 |
ThH3 (mp-861653) | 0.0220 | 0.049 | 2 |
MgSn (mp-1094801) | 0.0166 | 0.013 | 2 |
K (mp-972981) | 0.2178 | 0.008 | 1 |
Pr (mp-567630) | 0.2537 | 0.008 | 1 |
Sc (mp-1055932) | 0.2801 | 0.052 | 1 |
Ca (mp-45) | 0.2453 | 0.001 | 1 |
Pr (mp-1059528) | 0.2807 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv In_d |
Final Energy/Atom-1.3223 eV |
Corrected Energy-5.2894 eV
-5.2894 eV = -5.2894 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)