Final Magnetic Moment-0.000 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 / Atom0.384 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.389 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. |
Density17.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe3Ge7 + Re |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 242.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 242.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 242.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 202.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 43.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 138.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 133.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 89.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 252.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 130.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 94.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 173.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 188.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 178.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 89.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 89.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 133.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 315.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 252.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 242.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 173.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 260.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 130.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 93.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 173.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 217.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 275.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 72.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 328.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 130.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 94.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 346.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 130.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 94.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 289.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 217.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 220.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 234.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 130.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 275.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 178.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 318.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 252.2 |
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 |
---|---|---|---|
TlAu3 (mp-978969) | 0.0047 | 0.103 | 2 |
PuIn (mp-21468) | 0.0079 | 0.000 | 2 |
Ti3Ga (mp-972069) | 0.0025 | 0.015 | 2 |
Mn3Zn (mp-973181) | 0.0023 | 0.225 | 2 |
Hf3Tl (mp-976106) | 0.0002 | 0.013 | 2 |
GaCo2Ni (mp-20551) | 0.2659 | 0.086 | 3 |
Na (mp-974920) | 0.3652 | 0.003 | 1 |
Rb (mp-975519) | 0.2397 | 0.003 | 1 |
Sn (mp-623511) | 0.3626 | 0.067 | 1 |
In (mp-85) | 0.5250 | 0.000 | 1 |
Tl (mp-151) | 0.3881 | 0.019 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Ge_d |
Final Energy/Atom-10.1038 eV |
Corrected Energy-40.4153 eV
-40.4153 eV = -40.4153 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)