Final Magnetic Moment0.008 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 / Atom0.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density15.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2Re3 + Fe |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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> | <0 0 1> | 25.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 222.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 125.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 89.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 89.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 191.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 106.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 133.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 263.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 162.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 81.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 51.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 166.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 89.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 89.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 133.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 178.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 242.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 125.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 175.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 75.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 125.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 191.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 256.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 155.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 222.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 162.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 191.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 93.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 111.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 55.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 191.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
533 | 268 | 179 | 0 | 0 | 0 |
268 | 533 | 179 | 0 | 0 | 0 |
179 | 179 | 577 | 0 | 0 | 0 |
0 | 0 | 0 | 154 | 0 | 0 |
0 | 0 | 0 | 0 | 154 | 0 |
0 | 0 | 0 | 0 | 0 | 133 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -1.2 | -0.4 | 0 | 0 | 0 |
-1.2 | 2.6 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 6.5 | 0 | 0 |
0 | 0 | 0 | 0 | 6.5 | 0 |
0 | 0 | 0 | 0 | 0 | 7.5 |
Shear Modulus GV156 GPa |
Bulk Modulus KV322 GPa |
Shear Modulus GR152 GPa |
Bulk Modulus KR321 GPa |
Shear Modulus GVRH154 GPa |
Bulk Modulus KVRH322 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3375 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1736 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4087 | 0.193 | 4 |
TbSc (mp-982596) | 0.0235 | 0.057 | 2 |
ScCd3 (mp-30494) | 0.0259 | 0.000 | 2 |
LiPt (mp-11807) | 0.0258 | 0.000 | 2 |
Mg2Sn (mp-1094197) | 0.0203 | 0.154 | 2 |
MgGa5 (mp-1094618) | 0.0189 | 0.082 | 2 |
Er (mp-99) | 0.0248 | 0.010 | 1 |
Dy (mp-88) | 0.0359 | 0.019 | 1 |
Y (mp-112) | 0.0359 | 0.003 | 1 |
Ho (mp-144) | 0.0248 | 0.014 | 1 |
Tm (mp-143) | 0.0315 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Re_pv |
Final Energy/Atom-10.3618 eV |
Corrected Energy-20.7235 eV
-20.7235 eV = -20.7235 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)