Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.389 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density1.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + H2O + C |
Band Gap3.319 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 217.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 207.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 193.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 276.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 193.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 251.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.4 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 264.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 100.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 321.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 257.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 261.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 261.5 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 264.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 261.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 207.3 |
C (mp-66) | <1 1 0> | <1 0 1> | 200.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 276.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 321.7 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 264.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 207.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 69.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 88.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 276.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 257.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 276.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 251.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 128.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 321.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 257.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 -1> | 121.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 207.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 264.2 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 138.2 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 251.4 |
C (mp-48) | <1 0 1> | <1 0 -1> | 264.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 207.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 193.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 251.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 217.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 207.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 257.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 321.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 167.6 |
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 |
---|---|---|---|
H5IO6 (mp-625256) | 0.6487 | 0.032 | 3 |
H5IO6 (mp-625961) | 0.5971 | 0.034 | 3 |
MgH6(CO3)2 (mp-542785) | 0.1156 | 0.075 | 4 |
CoH6(CO3)2 (mp-548747) | 0.0641 | 0.128 | 4 |
MnH6(CO3)2 (mp-25769) | 0.0653 | 0.080 | 4 |
ZnH6(CO3)2 (mp-24313) | 0.1130 | 0.076 | 4 |
CoH6(CO3)2 (mp-600250) | 0.0590 | 0.128 | 4 |
MnH30C8(N13O9)2 (mp-744693) | 0.5506 | 0.272 | 5 |
K2NiH12(C2O7)2 (mp-567119) | 0.5630 | 0.041 | 5 |
CaH16C4(NO)10 (mp-721699) | 0.5830 | 0.149 | 5 |
NiH10C2(N2O3)2 (mp-745158) | 0.4357 | 0.089 | 5 |
ZnH16C6(N3O5)2 (mp-698329) | 0.5837 | 0.040 | 5 |
SiH10C2N4(OF3)2 (mp-722686) | 0.6357 | 0.025 | 6 |
SiH18C2N8(OF3)2 (mp-766429) | 0.4889 | 0.089 | 6 |
SiH18C4N8(O2F3)2 (mp-720721) | 0.5653 | 0.030 | 6 |
MnH18C4N8(ClO)4 (mp-735514) | 0.6531 | 0.022 | 6 |
ZnHg2H14C4N6O13 (mp-540575) | 0.5753 | 0.312 | 6 |
ReH22C4S4N8Cl8O3 (mp-720895) | 0.6839 | 0.086 | 7 |
ReH22C4S4N8Cl8O3 (mp-707926) | 0.6895 | 0.082 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv H C O |
Final Energy/Atom-5.9954 eV |
Corrected Energy-387.5114 eV
-387.5114 eV = -359.7245 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)