Final Magnetic Moment0.003 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-0.582 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. |
Density11.19 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 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.000 | 166.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.000 | 117.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.001 | 152.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.001 | 264.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.004 | 147.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.007 | 152.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.007 | 152.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.008 | 264.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.008 | 124.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.013 | 264.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.016 | 124.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.029 | 124.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.030 | 203.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.030 | 166.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.030 | 147.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.037 | 332.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.054 | 264.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.056 | 203.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.057 | 203.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.061 | 83.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.064 | 203.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.066 | 51.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.068 | 147.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.071 | 51.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.083 | 147.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.085 | 291.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.087 | 124.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.090 | 176.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.110 | 124.9 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.110 | 203.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.111 | 166.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.114 | 152.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.118 | 249.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.128 | 235.4 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.137 | 152.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.144 | 323.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.147 | 264.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.150 | 235.4 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.152 | 166.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.159 | 206.0 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.161 | 203.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.162 | 166.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.165 | 323.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.171 | 294.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.177 | 147.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.189 | 29.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.198 | 51.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.198 | 41.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.198 | 29.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.202 | 147.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
371 | 139 | 139 | 0 | 0 | 0 |
139 | 371 | 139 | 0 | 0 | 0 |
139 | 139 | 371 | 0 | 0 | 0 |
0 | 0 | 0 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 113 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.4 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 3.4 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 8.8 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 8.8 |
Shear Modulus GV114 GPa |
Bulk Modulus KV216 GPa |
Shear Modulus GR114 GPa |
Bulk Modulus KR216 GPa |
Shear Modulus GVRH114 GPa |
Bulk Modulus KVRH216 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PmDyCu2 (mp-983426) | 0.0000 | 0.003 | 3 |
DyYCu2 (mp-979946) | 0.0000 | 0.011 | 3 |
SmSnPd2 (mp-978538) | 0.0000 | 0.002 | 3 |
Yb2AgIr (mp-865616) | 0.0000 | 0.000 | 3 |
CaSmHg2 (mp-866014) | 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 |
Tl3Zn (mp-981380) | 0.0000 | 0.131 | 2 |
TmO3 (mp-979074) | 0.0000 | 0.559 | 2 |
SnBi3 (mp-978882) | 0.0000 | 0.107 | 2 |
SnAs3 (mp-978881) | 0.0000 | 0.392 | 2 |
V3Ru (mp-865382) | 0.0000 | 0.000 | 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: Be_sv Ni_pv Ir |
Final Energy/Atom-6.1065 eV |
Corrected Energy-24.4260 eV
-24.4260 eV = -24.4260 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)