Final Magnetic Moment0.002 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-0.576 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. |
Density8.54 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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.003 | 210.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.005 | 292.0 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.006 | 219.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.016 | 292.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.022 | 210.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.026 | 210.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.033 | 210.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.035 | 337.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.035 | 337.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.037 | 168.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.044 | 292.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.058 | 292.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.059 | 84.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.062 | 178.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.071 | 210.7 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.071 | 219.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.074 | 210.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.082 | 298.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.083 | 298.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.084 | 210.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.084 | 126.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.097 | 210.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.097 | 210.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.099 | 178.8 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.105 | 238.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.107 | 168.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.110 | 295.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.112 | 168.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.115 | 210.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.125 | 219.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.125 | 292.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.137 | 178.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.143 | 146.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.143 | 295.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.145 | 292.0 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.171 | 59.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.182 | 146.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.186 | 292.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.186 | 168.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.187 | 238.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.188 | 219.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.190 | 178.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.202 | 337.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.218 | 168.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.225 | 337.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.229 | 119.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.234 | 298.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.234 | 210.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.238 | 238.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.241 | 168.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
107 | 82 | 82 | 0 | 0 | 0 |
82 | 107 | 82 | 0 | 0 | 0 |
82 | 82 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.9 | -12.1 | -12.1 | 0 | 0 | 0 |
-12.1 | 27.9 | -12.1 | 0 | 0 | 0 |
-12.1 | -12.1 | 27.9 | 0 | 0 | 0 |
0 | 0 | 0 | 16.8 | 0 | 0 |
0 | 0 | 0 | 0 | 16.8 | 0 |
0 | 0 | 0 | 0 | 0 | 16.8 |
Shear Modulus GV41 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy3.57 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pr2SnHg (mp-861510) | 0.0000 | 0.000 | 3 |
TaAlRu2 (mp-862446) | 0.0000 | 0.000 | 3 |
LiZrRh2 (mp-865868) | 0.0000 | 0.000 | 3 |
NdMgAu2 (mp-866064) | 0.0000 | 0.000 | 3 |
Lu2AgIr (mp-866145) | 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 |
ZnHg3 (mp-971757) | 0.0000 | 0.122 | 2 |
V3Cu (mp-979283) | 0.0000 | 0.159 | 2 |
AcH3 (mp-861605) | 0.0000 | 0.000 | 2 |
Eu3Re (mp-1006150) | 0.0000 | 0.623 | 2 |
Li3Ag (mp-865875) | 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: Mg_pv Ag Pt |
Final Energy/Atom-3.6022 eV |
Corrected Energy-14.4088 eV
-14.4088 eV = -14.4088 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)