Final Magnetic Moment0.412 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-0.673 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. |
Density14.77 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 140.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 87.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 103.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 181.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 181.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 181.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 333.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 151.8 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 91.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 350.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 151.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 281.5 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 0> | 242.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 151.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 140.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 35.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 262.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 227.9 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 151.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 140.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 91.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 17.5 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 122.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 298.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 242.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 227.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 227.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 192.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 17.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 17.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 310.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.7 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 182.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 87.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 242.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 181.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 157.8 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 151.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.9 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 279.4 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 280.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 218.9 |
Au (mp-81) | <1 1 0> | <1 1 1> | 199.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 212.5 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 281.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 157.8 |
C (mp-66) | <1 0 0> | <1 1 0> | 151.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
440 | 115 | 190 | 0 | 0 | 0 |
115 | 440 | 190 | 0 | 0 | 0 |
190 | 190 | 308 | 0 | 0 | 0 |
0 | 0 | 0 | 126 | 0 | 0 |
0 | 0 | 0 | 0 | 126 | 0 |
0 | 0 | 0 | 0 | 0 | 162 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | 0 | -1.9 | 0 | 0 | 0 |
0 | 3.1 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 7.9 | 0 | 0 |
0 | 0 | 0 | 0 | 7.9 | 0 |
0 | 0 | 0 | 0 | 0 | 6.2 |
Shear Modulus GV129 GPa |
Bulk Modulus KV242 GPa |
Shear Modulus GR117 GPa |
Bulk Modulus KR240 GPa |
Shear Modulus GVRH123 GPa |
Bulk Modulus KVRH241 GPa |
Elastic Anisotropy0.53 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuB2Rh3 (mp-1025024) | 0.1127 | 0.024 | 3 |
LuB2Ir3 (mp-1024990) | 0.0990 | 0.000 | 3 |
DyB2Ir3 (mp-1024993) | 0.0973 | 0.000 | 3 |
ThB2Ir3 (mp-10115) | 0.0728 | 0.000 | 3 |
TbB2Ir3 (mp-1025075) | 0.1100 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce B Ir |
Final Energy/Atom-8.3071 eV |
Corrected Energy-49.8428 eV
-49.8428 eV = -49.8428 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)