Final Magnetic Moment0.003 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-0.658 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. |
Density6.98 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] |
---|---|---|---|---|
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.000 | 173.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 34.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.000 | 49.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.000 | 60.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.000 | 239.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.001 | 277.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.002 | 146.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.007 | 277.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.007 | 173.1 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.008 | 179.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.009 | 311.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.013 | 173.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.018 | 311.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.022 | 34.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.023 | 49.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.037 | 138.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.044 | 311.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.046 | 277.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.048 | 146.9 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.053 | 239.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.053 | 239.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.063 | 239.9 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.065 | 242.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.070 | 311.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.072 | 311.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.092 | 342.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.094 | 293.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.096 | 173.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.097 | 207.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.101 | 60.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.102 | 179.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.107 | 277.0 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.111 | 179.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.114 | 277.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.116 | 207.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.129 | 239.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.134 | 242.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.136 | 138.5 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.145 | 239.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.160 | 311.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.160 | 179.9 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 0.167 | 299.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.174 | 342.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.176 | 277.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.194 | 277.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.197 | 346.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.198 | 60.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.207 | 173.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.213 | 146.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.219 | 293.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
320 | 122 | 122 | 0 | 0 | 0 |
122 | 320 | 122 | 0 | 0 | 0 |
122 | 122 | 320 | 0 | 0 | 0 |
0 | 0 | 0 | 120 | 0 | 0 |
0 | 0 | 0 | 0 | 120 | 0 |
0 | 0 | 0 | 0 | 0 | 120 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 4 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 8.3 | 0 |
0 | 0 | 0 | 0 | 0 | 8.3 |
Shear Modulus GV112 GPa |
Bulk Modulus KV188 GPa |
Shear Modulus GR111 GPa |
Bulk Modulus KR188 GPa |
Shear Modulus GVRH111 GPa |
Bulk Modulus KVRH188 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCa2In (mp-976261) | 0.0000 | 0.032 | 3 |
Sc2BeRu (mp-862553) | 0.0000 | 0.039 | 3 |
LiAc2Ru (mp-862686) | 0.0000 | 0.000 | 3 |
Mg2AgRh (mp-864933) | 0.0000 | 0.000 | 3 |
YMgAg2 (mp-866162) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
AlNi3 (mp-672232) | 0.0000 | 0.047 | 2 |
Mn3Al (mp-973149) | 0.0000 | 0.069 | 2 |
NdAu3 (mp-975073) | 0.0000 | 0.043 | 2 |
Mo3H (mp-975814) | 0.0000 | 0.852 | 2 |
LaCd3 (mp-862559) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Co Ru_pv |
Final Energy/Atom-6.6261 eV |
Corrected Energy-26.5046 eV
-26.5046 eV = -26.5046 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)