Final Magnetic Moment0.132 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-0.168 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density7.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIr3Se8 + Se |
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 MauguinP1 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 291.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 327.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 153.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 327.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 145.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 327.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 291.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 182.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 182.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 109.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 291.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 182.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 254.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 218.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 291.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 291.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 327.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 108.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 327.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 327.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 182.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 254.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 182.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 182.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 182.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 291.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 291.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 182.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 182.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 36.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 182.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 109.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 291.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 225.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 218.4 |
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 |
---|---|---|---|
Al2SiO5 (mp-640357) | 0.6751 | 0.255 | 3 |
Mg(BiO2)4 (mvc-2854) | 0.7009 | 0.147 | 3 |
Li4Ti4Co5O18 (mp-777142) | 0.7234 | 0.103 | 4 |
Li2Nb2Fe3O10 (mp-767930) | 0.6730 | 0.157 | 4 |
ZnFe2CoO7 (mvc-7724) | 0.7029 | 0.261 | 4 |
Li4Ti3Mn4Cr2O18 (mp-768100) | 0.6269 | 0.078 | 5 |
Li4Ti4Mn4FeO18 (mp-775503) | 0.6314 | 0.078 | 5 |
Li4Ti4Mn4CrO18 (mp-769455) | 0.6421 | 0.081 | 5 |
Li4Ti4Mn4NiO18 (mp-769448) | 0.5721 | 0.069 | 5 |
Li4Ti3Mn4(FeO9)2 (mp-775551) | 0.6339 | 0.074 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir Se |
Final Energy/Atom-4.9990 eV |
Corrected Energy-139.9732 eV
-139.9732 eV = -139.9732 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)