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 OrderingNM |
Formation Energy / Atom-0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbGe + Ge |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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> | 321.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 184.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 185.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 307.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 257.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 111.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 244.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 242.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 184.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 321.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 307.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 260.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 223.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 122.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 48.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 297.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 185.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 297.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 193.2 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 242.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 342.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 223.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 334.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 184.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 307.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 260.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 48.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 37.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 61.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 97.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 297.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 334.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 260.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 185.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 195.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 111.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 64.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 128.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 307.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
10 | -2 | -10 | 0 | 0 | 0 |
-2 | 10 | -10 | 0 | 0 | 0 |
-10 | -10 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
139.6 | 56.8 | 22.9 | 0 | 0 | 0 |
56.8 | 139.6 | 22.9 | 0 | 0 | 0 |
22.9 | 22.9 | 17.6 | 0 | 0 | 0 |
0 | 0 | 0 | 106.7 | 0 | 0 |
0 | 0 | 0 | 0 | 106.7 | 0 |
0 | 0 | 0 | 0 | 0 | 165.5 |
Shear Modulus GV13 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy5.61 |
Poisson's Ratio-0.18 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ge_d |
Final Energy/Atom-3.7097 eV |
Corrected Energy-29.6778 eV
-29.6778 eV = -29.6778 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)