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 / Atom1.509 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.526 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. |
Density13.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe2C + C |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 100.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 139.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 139.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 131.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 168.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 74.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 193.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 154.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 139.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 149.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 224.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 100.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 141.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 141.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 193.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 61.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 112.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 170.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 149.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 30.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 301.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 301.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 223.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 224.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 38.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 283.8 |
PbSe (mp-2201) | <1 1 1> | <1 1 0> | 212.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 162.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 318.0 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 1> | 193.2 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 112.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 69.6 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 243.2 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 318.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 112.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 170.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 149.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 30.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 60.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 56.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 185.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 101.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 101.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 162.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 212.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 162.2 |
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 |
---|---|---|---|
YAu2 (mp-1018113) | 0.1282 | 0.000 | 2 |
YbAu2 (mp-1668) | 0.1585 | 0.000 | 2 |
PrBi (mp-1001605) | 0.0895 | 0.173 | 2 |
TbAu2 (mp-570179) | 0.0818 | 0.000 | 2 |
Si2W (mp-1620) | 0.1389 | 0.000 | 2 |
LaSb2Au (mp-675224) | 0.5548 | 0.268 | 3 |
Pa (mp-62) | 0.0667 | 0.023 | 1 |
Sc (mp-601273) | 0.5890 | 0.125 | 1 |
Sn (mp-55) | 0.5150 | 0.055 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Re_pv C |
Final Energy/Atom-8.7888 eV |
Corrected Energy-26.3665 eV
-26.3665 eV = -26.3665 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)