Final Magnetic Moment1.000 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-2.327 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. |
Density2.74 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 MauguinIm3m [229] |
Hall-I 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 | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 286.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 171.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 283.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 210.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 280.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 40.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 57.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 70.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 323.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 114.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 280.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 202.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 202.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 280.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 286.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 280.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 210.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 280.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 280.3 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 280.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 161.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 323.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 280.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 70.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 283.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 228.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 161.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 171.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 242.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 202.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 283.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 171.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 161.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 228.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
40 | 36 | 37 | 0 | 0 | 0 |
36 | 41 | 37 | 0 | 0 | 0 |
37 | 37 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
165.3 | -77.8 | -77.2 | 0 | 0 | 0 |
-77.8 | 163.7 | -76.8 | 0 | 0 | 0 |
-77.2 | -76.8 | 161.1 | 0 | 0 | 0 |
0 | 0 | 0 | 137.1 | 0 | 0 |
0 | 0 | 0 | 0 | 137.7 | 0 |
0 | 0 | 0 | 0 | 0 | 138.8 |
Shear Modulus GV5 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy2.14 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgPF6 (mp-34418) | 0.3704 | 0.000 | 3 |
AgAsF6 (mp-37153) | 0.3806 | 0.000 | 3 |
NaAsF6 (mp-1087215) | 0.4740 | 0.002 | 3 |
NaPF6 (mp-10474) | 0.3568 | 0.000 | 3 |
NaPH6 (mp-1094092) | 0.3585 | 0.098 | 3 |
RhF6 (mp-1025250) | 0.0546 | 0.000 | 2 |
RuF6 (mp-1025168) | 0.0591 | 0.000 | 2 |
ReF6 (mp-1025374) | 0.0637 | 0.000 | 2 |
MoF6 (mp-558836) | 0.2271 | 0.005 | 2 |
SF6 (mp-8560) | 0.5805 | 0.000 | 2 |
Rb2NaCr(CN)6 (mp-17509) | 0.7364 | 0.203 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv F |
Final Energy/Atom-5.0242 eV |
Corrected Energy-35.1696 eV
-35.1696 eV = -35.1696 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)