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 OrderingAFM |
Formation Energy / Atom-1.907 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 68.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 68.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.007 | 68.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.010 | 274.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.010 | 274.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.022 | 297.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.024 | 320.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.030 | 297.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.034 | 160.0 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.042 | 224.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.049 | 274.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.050 | 205.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.058 | 365.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.064 | 22.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.080 | 123.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.082 | 274.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.098 | 91.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.107 | 297.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.111 | 160.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.115 | 342.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.117 | 274.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.117 | 342.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.122 | 274.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.122 | 274.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.131 | 365.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.131 | 205.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.132 | 342.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.132 | 213.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.133 | 274.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.150 | 91.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.166 | 284.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.177 | 160.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.177 | 274.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.179 | 284.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.186 | 160.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.188 | 365.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.190 | 160.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.191 | 274.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.207 | 91.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.211 | 298.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.211 | 228.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.219 | 91.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.222 | 205.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.225 | 91.4 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.245 | 342.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.255 | 342.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.260 | 274.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.260 | 274.3 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.261 | 274.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.266 | 224.0 |
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 |
---|---|---|---|
VCrO3 (mp-770778) | 0.1619 | 0.034 | 3 |
LiMnF3 (mp-764337) | 0.1585 | 0.040 | 3 |
LiMgH3 (mp-23736) | 0.1506 | 0.009 | 3 |
NiSnO3 (mp-770398) | 0.0847 | 0.026 | 3 |
CoSnO3 (mp-761574) | 0.1622 | 0.036 | 3 |
Mg2VWO6 (mvc-5881) | 0.3268 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3585 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3801 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.2580 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3277 | 0.000 | 4 |
In2S3 (mp-22375) | 0.0834 | 0.023 | 2 |
Ca3N2 (mp-1047) | 0.0635 | 0.014 | 2 |
Fe2O3 (mp-714977) | 0.0265 | 0.000 | 2 |
Al2O3 (mp-1143) | 0.0621 | 0.000 | 2 |
Fe2O3 (mp-796253) | 0.0144 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5998 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7250 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6805 | 0.054 | 5 |
Explore more synthesis descriptions for materials of composition Fe2O3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.7493 eV |
Corrected Energy-80.6388 eV
Uncorrected energy = -67.4928 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -80.6388 eV
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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)