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-0.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density8.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe2P5 + Re3P4 |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <1 0 0> | 264.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 132.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 264.7 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 264.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 264.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 264.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 264.7 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 264.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 264.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 132.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 132.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 132.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 132.4 |
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 |
---|---|---|---|
Na3SiTe3 (mp-17291) | 0.5936 | 0.000 | 3 |
Na3GeSe3 (mp-18411) | 0.5889 | 0.000 | 3 |
Tl3SiTe3 (mp-568020) | 0.5976 | 0.000 | 3 |
Na3GeTe3 (mp-16930) | 0.5346 | 0.007 | 3 |
Tl3GeTe3 (mp-17217) | 0.5399 | 0.000 | 3 |
CuBiPbS3 (mp-624191) | 0.6244 | 0.009 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.6319 | 0.091 | 4 |
K4Sn(TeSe)2 (mp-569427) | 0.6416 | 0.000 | 4 |
CsK4TlO4 (mp-562074) | 0.6483 | 0.000 | 4 |
K4Sr2SnAs4 (mp-570311) | 0.6162 | 0.000 | 4 |
Re2P5 (mp-27736) | 0.5995 | 0.000 | 2 |
In5Br7 (mp-568546) | 0.7354 | 0.005 | 2 |
In5Br7 (mp-680178) | 0.7269 | 0.006 | 2 |
MgSi2 (mp-1073530) | 0.6867 | 0.234 | 2 |
Mg5Si9 (mp-1075724) | 0.7249 | 0.253 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv P |
Final Energy/Atom-7.9988 eV |
Corrected Energy-303.9532 eV
Uncorrected energy = -303.9532 eV
Corrected energy = -303.9532 eV
|
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)