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 OrderingNM |
Formation Energy / Atom-0.469 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.201 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. |
Density6.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoAsS |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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.
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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 0> | <0 0 1> | 219.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 86.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 250.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 45.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 227.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 217.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 250.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 222.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 86.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 304.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 156.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 125.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 173.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 219.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 344.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 86.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 250.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 156.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 173.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 43.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 156.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 45.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 217.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 45.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 217.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 62.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.6 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 347.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 45.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 227.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 45.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 217.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 265.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 222.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 220.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 354.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 250.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 130.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 45.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 219.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.7 |
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 |
---|---|---|---|
CoAsSe (mp-505511) | 0.1820 | 0.000 | 3 |
GePtSe (mp-20817) | 0.1747 | 0.000 | 3 |
CoAsS (mp-4627) | 0.1873 | 0.001 | 3 |
NiAsSe (mp-10846) | 0.2085 | 0.000 | 3 |
SbPdSe (mp-4368) | 0.1990 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.5425 | 0.000 | 4 |
Li2VSi3O8 (mp-767616) | 0.5235 | 0.092 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5379 | 0.212 | 4 |
Li2Si3NiO8 (mp-767953) | 0.5330 | 0.076 | 4 |
CuAsPtS2 (mp-1078511) | 0.5052 | 0.000 | 4 |
RhSe2 (mp-983) | 0.1881 | 0.034 | 2 |
OsSe2 (mp-2480) | 0.1890 | 0.000 | 2 |
RuSe2 (mp-1922) | 0.1842 | 0.000 | 2 |
NiSe2 (mp-20901) | 0.1922 | 0.014 | 2 |
MnS2 (mp-870682) | 0.1818 | 0.111 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6774 | 0.096 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.6855 | 0.881 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.6838 | 0.284 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.6618 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6389 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co As S |
Final Energy/Atom-5.5496 eV |
Corrected Energy-69.2487 eV
-69.2487 eV = -66.5948 eV (uncorrected energy) - 2.6538 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)