Final Magnetic Moment0.020 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-0.019 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. |
Density8.62 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.000 | 110.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.001 | 167.1 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.002 | 220.4 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.007 | 220.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.007 | 140.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.010 | 183.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.011 | 55.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.013 | 44.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.021 | 140.7 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.024 | 36.7 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.028 | 91.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.033 | 162.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 0.034 | 203.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.040 | 55.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.044 | 246.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.048 | 139.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.056 | 162.9 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.070 | 183.6 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.073 | 91.8 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.074 | 64.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.078 | 167.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.078 | 96.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 0.084 | 149.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.085 | 175.9 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.086 | 128.5 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.095 | 184.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.101 | 131.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.109 | 70.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.117 | 162.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.119 | 101.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.123 | 79.1 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 1> | 0.124 | 266.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.141 | 91.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.143 | 52.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.144 | 228.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.145 | 17.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 0.147 | 162.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.157 | 199.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.159 | 73.5 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.162 | 166.8 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.163 | 293.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.173 | 272.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.179 | 131.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.197 | 211.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.197 | 228.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.206 | 175.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.210 | 202.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.211 | 79.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.213 | 35.2 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.217 | 257.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
325 | 176 | 194 | 0 | 0 | 0 |
176 | 429 | 84 | 0 | 0 | 0 |
194 | 84 | 394 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 155 | 0 |
0 | 0 | 0 | 0 | 0 | 165 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -1.8 | -2.3 | 0 | 0 | 0 |
-1.8 | 3 | 0.2 | 0 | 0 | 0 |
-2.3 | 0.2 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 15.5 | 0 | 0 |
0 | 0 | 0 | 0 | 6.4 | 0 |
0 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV123 GPa |
Bulk Modulus KV228 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR228 GPa |
Shear Modulus GVRH112 GPa |
Bulk Modulus KVRH228 GPa |
Elastic Anisotropy1.06 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0608 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0496 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0659 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0492 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0570 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1682 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3236 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3597 | 0.193 | 4 |
Rb3Tl (mp-974758) | 0.0300 | 0.115 | 2 |
Li3Co (mp-976017) | 0.0291 | 0.329 | 2 |
Th3Br (mp-979116) | 0.0298 | 0.617 | 2 |
RbPr3 (mp-975253) | 0.0298 | 0.502 | 2 |
Nd3Mg (mp-976421) | 0.0291 | 0.053 | 2 |
Pr (mp-97) | 0.0482 | 0.008 | 1 |
Sm (mp-21377) | 0.0490 | 0.010 | 1 |
Th (mp-37) | 0.0602 | 0.000 | 1 |
Rb (mp-12628) | 0.0474 | 0.015 | 1 |
La (mp-156) | 0.0571 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ni_pv |
Final Energy/Atom-7.0896 eV |
Corrected Energy-21.2687 eV
-21.2687 eV = -21.2687 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)