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-0.623 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. |
Density6.25 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] |
---|---|---|---|---|
Al (mp-134) | <1 0 0> | <1 0 0> | 0.000 | 277.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.001 | 60.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.002 | 173.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.002 | 34.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.002 | 49.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.002 | 240.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.005 | 147.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.009 | 34.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.009 | 312.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.009 | 49.0 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.010 | 180.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.013 | 277.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.013 | 173.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.019 | 173.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.022 | 277.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.025 | 147.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.025 | 312.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.031 | 208.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.036 | 240.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.037 | 138.7 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.042 | 242.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.047 | 173.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.050 | 312.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.058 | 277.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.062 | 343.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.062 | 294.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.062 | 208.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.064 | 240.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.064 | 240.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.070 | 180.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.074 | 312.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.074 | 343.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.076 | 312.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.076 | 346.8 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.089 | 245.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.098 | 312.1 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 0.102 | 300.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.106 | 242.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.111 | 60.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.112 | 180.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.113 | 277.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.131 | 173.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.132 | 138.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.135 | 60.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.148 | 294.2 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.150 | 240.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.154 | 277.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.154 | 69.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.154 | 312.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.154 | 343.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
202 | 142 | 142 | 0 | 0 | 0 |
142 | 202 | 142 | 0 | 0 | 0 |
142 | 142 | 202 | 0 | 0 | 0 |
0 | 0 | 0 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.9 | -4.9 | -4.9 | 0 | 0 | 0 |
-4.9 | 11.9 | -4.9 | 0 | 0 | 0 |
-4.9 | -4.9 | 11.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV68 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy1.72 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAg2Ge (mp-9472) | 0.0000 | 0.005 | 3 |
ScInPt2 (mp-20521) | 0.0000 | 0.000 | 3 |
TbSnPd2 (mp-5385) | 0.0000 | 0.000 | 3 |
MnAsPd2 (mp-12559) | 0.0000 | 0.559 | 3 |
NbAlNi2 (mp-4813) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Si (mp-20211) | 0.0000 | 0.000 | 2 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
AlFe3 (mp-2018) | 0.0000 | 0.004 | 2 |
K3Sb (mp-10159) | 0.0000 | 0.028 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al Ni_pv |
Final Energy/Atom-6.4234 eV |
Corrected Energy-25.6936 eV
Uncorrected energy = -25.6936 eV
Corrected energy = -25.6936 eV
|
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)