Final Magnetic Moment0.001 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-0.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density9.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYAg2 + Y5Ir3 + YIr |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.000 | 249.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.001 | 141.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.001 | 86.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.001 | 86.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.005 | 249.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.007 | 70.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.007 | 86.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.007 | 259.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.009 | 282.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.012 | 282.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.022 | 249.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.023 | 141.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.026 | 199.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.026 | 249.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.028 | 349.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.039 | 249.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.043 | 282.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.043 | 349.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.044 | 259.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.049 | 349.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.050 | 141.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.051 | 259.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.062 | 249.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.072 | 211.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.082 | 199.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.083 | 86.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.101 | 349.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.101 | 211.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.102 | 349.1 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.105 | 282.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.113 | 249.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.119 | 249.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.124 | 49.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.125 | 70.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.125 | 86.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.127 | 149.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.155 | 349.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.178 | 349.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.178 | 249.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.189 | 249.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.208 | 282.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.220 | 211.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.240 | 349.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.260 | 70.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.261 | 86.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.265 | 249.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.266 | 282.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.294 | 282.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.303 | 249.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.322 | 259.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
137 | 78 | 78 | 0 | 0 | 0 |
78 | 137 | 78 | 0 | 0 | 0 |
78 | 78 | 137 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.5 | -4.6 | -4.6 | 0 | 0 | 0 |
-4.6 | 12.5 | -4.6 | 0 | 0 | 0 |
-4.6 | -4.6 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 29.8 | 0 | 0 |
0 | 0 | 0 | 0 | 29.8 | 0 |
0 | 0 | 0 | 0 | 0 | 29.8 |
Shear Modulus GV32 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbThPt2 (mp-979987) | 0.0000 | 0.017 | 3 |
Yb2CdHg (mp-979968) | 0.0000 | 0.004 | 3 |
PrBiAu2 (mp-862761) | 0.0000 | 0.047 | 3 |
MgTaOs2 (mp-866071) | 0.0000 | 0.000 | 3 |
ThSnAu2 (mp-866174) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
InSb3 (mp-975512) | 0.0000 | 0.245 | 2 |
LiCd3 (mp-973940) | 0.0000 | 0.000 | 2 |
Rb3Sm (mp-974816) | 0.0000 | 0.630 | 2 |
SmAg3 (mp-862736) | 0.0000 | 0.034 | 2 |
Rb3Ho (mp-974962) | 0.0000 | 0.641 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ag Ir |
Final Energy/Atom-6.7523 eV |
Corrected Energy-27.0092 eV
-27.0092 eV = -27.0092 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)