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-0.424 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. |
Density11.74 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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 126.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 298.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 119.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 178.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 238.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 178.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 219.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 178.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 219.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 337.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 178.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 295.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 42.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 59.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 73.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 178.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 178.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 337.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 178.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 219.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 178.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 292.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 298.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 210.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 84.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 178.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 295.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 210.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 238.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 337.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 42.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 59.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 73.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 298.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 84.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 219.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 126.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 219.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 73.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 292.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 210.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 84.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 178.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 168.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 178.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 238.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 96 | 96 | 0 | 0 | 0 |
96 | 104 | 96 | 0 | 0 | 0 |
96 | 96 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
82.8 | -39.7 | -39.7 | 0 | 0 | 0 |
-39.7 | 82.8 | -39.7 | 0 | 0 | 0 |
-39.7 | -39.7 | 82.8 | 0 | 0 | 0 |
0 | 0 | 0 | 20.7 | 0 | 0 |
0 | 0 | 0 | 0 | 20.7 | 0 |
0 | 0 | 0 | 0 | 0 | 20.7 |
Shear Modulus GV31 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy11.90 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmHoIn2 (mp-978563) | 0.0000 | 0.000 | 3 |
SmZnAg2 (mp-978560) | 0.0000 | 0.061 | 3 |
SmYIr2 (mp-978522) | 0.0000 | 0.043 | 3 |
NbTc2Ge (mp-977409) | 0.0000 | 0.000 | 3 |
Pm2MgAl (mp-863698) | 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 |
Yb3Re (mp-980049) | 0.0000 | 0.551 | 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 Zn Au |
Final Energy/Atom-2.7756 eV |
Corrected Energy-11.1025 eV
-11.1025 eV = -11.1025 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)