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-0.377 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. |
Density8.88 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] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.002 | 219.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.003 | 75.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.004 | 43.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.004 | 62.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.004 | 75.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.006 | 186.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.006 | 227.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.010 | 43.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.010 | 62.0 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.010 | 75.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.013 | 124.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.017 | 75.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.020 | 43.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.020 | 350.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.022 | 306.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.022 | 306.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.023 | 303.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.024 | 306.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.024 | 186.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.024 | 227.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.041 | 219.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.045 | 350.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.048 | 87.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.049 | 186.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.056 | 175.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.060 | 62.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.064 | 219.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.071 | 350.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.077 | 303.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.079 | 186.0 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.080 | 227.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.084 | 219.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.097 | 75.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.097 | 219.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.097 | 306.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.098 | 303.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.104 | 175.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.109 | 186.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.111 | 186.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.112 | 350.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.115 | 219.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.127 | 248.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.129 | 43.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.129 | 350.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.130 | 87.7 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.141 | 303.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.149 | 186.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.151 | 306.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.154 | 186.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.156 | 219.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
173 | 100 | 100 | 0 | 0 | 0 |
100 | 173 | 100 | 0 | 0 | 0 |
100 | 100 | 173 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -3.7 | -3.7 | 0 | 0 | 0 |
-3.7 | 10.1 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 10.1 | 0 | 0 | 0 |
0 | 0 | 0 | 18.9 | 0 | 0 |
0 | 0 | 0 | 0 | 18.9 | 0 |
0 | 0 | 0 | 0 | 0 | 18.9 |
Shear Modulus GV46 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScSiRh2 (mp-972970) | 0.0000 | 0.030 | 3 |
ErAgHg2 (mp-864646) | 0.0000 | 0.000 | 3 |
TmCdPt2 (mp-865202) | 0.0000 | 0.012 | 3 |
YbPmAu2 (mp-865894) | 0.0000 | 0.000 | 3 |
YbTlPd2 (mp-865999) | 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 |
FeAg3 (mp-973533) | 0.0000 | 0.347 | 2 |
ZnSn3 (mp-980905) | 0.0000 | 0.127 | 2 |
Yb3Ru (mp-979937) | 0.0000 | 0.153 | 2 |
Na3Bi (mp-977189) | 0.0000 | 0.001 | 2 |
Na3Pu (mp-1006151) | 0.0000 | 0.539 | 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: Sc_sv Ag Os_pv |
Final Energy/Atom-7.0585 eV |
Corrected Energy-28.2340 eV
-28.2340 eV = -28.2340 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)