Final Magnetic Moment0.000 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-0.135 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. |
Density7.71 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Au (mp-81) | <1 1 1> | <1 1 1> | 0.000 | 120.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.000 | 98.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.001 | 116.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.001 | 208.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.002 | 262.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.002 | 262.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.004 | 160.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.008 | 208.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.018 | 262.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.018 | 120.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.019 | 160.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.025 | 120.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.025 | 98.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.038 | 295.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.045 | 278.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.045 | 131.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.050 | 278.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.052 | 281.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.068 | 185.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.069 | 281.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.075 | 116.0 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.085 | 229.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.092 | 196.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.101 | 120.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.106 | 295.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.137 | 208.8 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.142 | 229.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.144 | 208.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.154 | 278.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.163 | 232.0 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.170 | 160.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.177 | 98.4 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.177 | 131.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.189 | 348.0 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.193 | 262.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.200 | 278.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.202 | 281.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.205 | 229.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.206 | 116.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.208 | 281.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.216 | 131.2 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.217 | 131.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.220 | 116.0 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.226 | 185.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.234 | 281.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.237 | 328.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.250 | 208.8 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.251 | 160.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.256 | 208.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.256 | 131.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
340 | 126 | 126 | 0 | 0 | 0 |
126 | 340 | 126 | 0 | 0 | 0 |
126 | 126 | 340 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.7 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 17.5 | 0 | 0 |
0 | 0 | 0 | 0 | 17.5 | 0 |
0 | 0 | 0 | 0 | 0 | 17.5 |
Shear Modulus GV77 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR197 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH197 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr3Si (mp-729) | 0.0000 | 0.000 | 2 |
Zr3Hg (mp-1630) | 0.0000 | 0.000 | 2 |
V3Pt (mp-2211) | 0.0000 | 0.000 | 2 |
Mo3Ir (mp-1120) | 0.0000 | 0.065 | 2 |
Pd3N (mp-1079947) | 0.0000 | 1.225 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Pd |
Final Energy/Atom-8.2406 eV |
Corrected Energy-65.9252 eV
-65.9252 eV = -65.9252 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)