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-0.290 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. |
Density8.99 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 270.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 123.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 320.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 170.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 170.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 295.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 139.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 298.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 278.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 123.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 320.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 170.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 270.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 147.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 221.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 213.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 49.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 213.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 213.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 69.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 320.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 344.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 170.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 270.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 270.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 170.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 69.7 |
Al (mp-134) | <1 1 1> | <1 1 0> | 139.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 278.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 313.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 197.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 243.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 278.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 172.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 221.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 24.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 34.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 172.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 170.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 278.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 278.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 295.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
22 | 79 | 79 | 0 | 0 | 0 |
79 | 22 | 79 | 0 | 0 | 0 |
79 | 79 | 22 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-10 | 7.8 | 7.8 | 0 | 0 | 0 |
7.8 | -10 | 7.8 | 0 | 0 | 0 |
7.8 | 7.8 | -10 | 0 | 0 | 0 |
0 | 0 | 0 | 108.5 | 0 | 0 |
0 | 0 | 0 | 0 | 108.5 | 0 |
0 | 0 | 0 | 0 | 0 | 108.5 |
Shear Modulus GV-6 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy-6.46 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
GdIn3 (mp-991709) | 0.0000 | 0.000 | 2 |
Zr3Pt (mp-971951) | 0.0000 | 0.124 | 2 |
HfPt3 (mp-1018054) | 0.0000 | 0.005 | 2 |
FeH3 (mp-1064077) | 0.0000 | 0.194 | 2 |
ZnPt3 (mp-30856) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.003 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pb_d |
Final Energy/Atom-3.5762 eV |
Corrected Energy-14.3049 eV
-14.3049 eV = -14.3049 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)