Final Magnetic Moment0.001 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-1.917 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density6.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe2O7 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 141.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 85.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 226.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 200.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 85.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 255.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 85.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 340.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 141.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 99.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 288.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 255.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 170.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 297.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 206.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 311.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 288.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 255.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 200.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 297.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 255.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 200.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 255.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 198.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 297.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 288.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 255.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 85.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 255.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 283.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 368.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 368.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 226.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 288.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 340.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 226.7 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 113.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 255.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 368.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 226.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 368.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 226.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 28.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 103.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 226.7 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 297.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 311.7 |
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 |
---|---|---|---|
MgCr2F12 (mvc-12009) | 0.5584 | 0.016 | 3 |
V3OF11 (mp-764113) | 0.5825 | 0.126 | 3 |
V3OF11 (mp-781011) | 0.5791 | 0.126 | 3 |
CsCrF4 (mp-556663) | 0.5415 | 2.378 | 3 |
V3OF11 (mp-774359) | 0.4606 | 0.049 | 3 |
MgSb2H2F14 (mp-849311) | 0.6798 | 0.000 | 4 |
MgAs2(XeF5)4 (mp-555546) | 0.7274 | 0.000 | 4 |
CuSb2(XeF8)2 (mp-606617) | 0.5517 | 0.000 | 4 |
MgAs2(XeF8)2 (mp-556078) | 0.5459 | 0.000 | 4 |
TiF4 (mp-28974) | 0.4732 | 0.000 | 2 |
VF4 (mp-611846) | 0.5942 | 0.000 | 2 |
VF4 (mp-765215) | 0.5859 | 0.009 | 2 |
Mn2F7 (mp-765268) | 0.5716 | 0.342 | 2 |
CdCl4 (mp-1080124) | 0.5831 | 0.291 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv O |
Final Energy/Atom-7.9849 eV |
Corrected Energy-153.5601 eV
-153.5601 eV = -143.7281 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
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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)