Final Magnetic Moment3.000 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-1.595 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.073 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 1> | <0 0 1> | 221.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 178.7 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 157.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 239.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 221.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 253.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 341.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 223.3 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 262.7 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 210.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 284.5 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 243.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 87.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 288.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 223.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 221.8 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 182.5 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 264.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 348.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 312.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 221.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 312.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 221.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 239.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 268.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 312.6 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 174.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 285.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 268.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 213.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 253.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 315.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 285.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 341.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 348.6 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 213.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 134.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 253.5 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 262.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 221.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 268.0 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 223.3 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 1> | 213.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 262.7 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 213.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 158.5 |
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 |
---|---|---|---|
CdSe2O5 (mp-9178) | 0.6751 | 0.000 | 3 |
H5IO6 (mp-27773) | 0.5210 | 0.016 | 3 |
H5IO6 (mp-625174) | 0.5243 | 0.022 | 3 |
H5IO6 (mp-625890) | 0.5507 | 0.046 | 3 |
MnSe2O5 (mp-19175) | 0.6704 | 0.006 | 3 |
MnH6(OF)3 (mp-743569) | 0.5191 | 0.109 | 4 |
NiH8(IO5)2 (mp-540626) | 0.5162 | 0.042 | 4 |
MgH2(SeO3)2 (mp-697236) | 0.4467 | 0.002 | 4 |
LiH3(SeO3)2 (mp-696288) | 0.4427 | 0.006 | 4 |
NiH8(IO5)2 (mp-633207) | 0.4977 | 0.042 | 4 |
V5O12 (mp-777580) | 0.7265 | 0.071 | 2 |
ZrCuH8(O2F3)2 (mp-720299) | 0.5135 | 0.002 | 5 |
NiSn2H12(OF)6 (mp-735541) | 0.5492 | 0.000 | 5 |
MgSiH12(OF)6 (mp-759312) | 0.5234 | 0.005 | 5 |
FeSnH12(OF)6 (mp-541314) | 0.5429 | 0.000 | 5 |
MgGeH12(OF)6 (mp-541747) | 0.5169 | 0.000 | 5 |
SiH10C2N4(OF3)2 (mp-722686) | 0.6660 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Co Mo_pv H Se O |
Final Energy/Atom-5.9487 eV |
Corrected Energy-163.4103 eV
-163.4103 eV = -142.7682 eV (uncorrected energy) - 10.8100 eV (MP Advanced Correction) - 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)