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-0.559 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. |
Density12.17 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 306.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 229.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 270.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 229.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 270.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 229.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 281.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 306.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 306.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 153.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 270.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 153.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 270.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 281.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 216.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 229.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 281.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 229.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 54.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 324.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 281.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 270.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 216.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 153.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 229.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 281.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 93.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 270.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 270.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 270.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 270.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 270.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 93.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 306.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 216.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 229.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 270.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 324.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 216.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 76.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 93.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 306.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 270.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
84 | 63 | 63 | 0 | 0 | 0 |
63 | 84 | 63 | 0 | 0 | 0 |
63 | 63 | 84 | 0 | 0 | 0 |
0 | 0 | 0 | -6 | 0 | 0 |
0 | 0 | 0 | 0 | -6 | 0 |
0 | 0 | 0 | 0 | 0 | -6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
34.1 | -14.7 | -14.7 | 0 | 0 | 0 |
-14.7 | 34.1 | -14.7 | 0 | 0 | 0 |
-14.7 | -14.7 | 34.1 | 0 | 0 | 0 |
0 | 0 | 0 | -160.2 | 0 | 0 |
0 | 0 | 0 | 0 | -160.2 | 0 |
0 | 0 | 0 | 0 | 0 | -160.2 |
Shear Modulus GV0 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR-18 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH-9 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy-5.10 |
Poisson's Ratio0.56 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiDy2Ir (mp-861915) | 0.0000 | 0.000 | 3 |
MnGaRh2 (mp-864949) | 0.0000 | 0.000 | 3 |
Lu2AgHg (mp-865446) | 0.0000 | 0.000 | 3 |
SmAgHg2 (mp-867218) | 0.0000 | 0.000 | 3 |
LiCdPd2 (mp-867924) | 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 |
ZnCr3 (mp-971752) | 0.0000 | 0.233 | 2 |
ZnCo3 (mp-971744) | 0.0000 | 0.076 | 2 |
In3Ga (mp-974309) | 0.0000 | 0.046 | 2 |
PrCd3 (mp-862755) | 0.0000 | 0.000 | 2 |
LiZn3 (mp-865907) | 0.0000 | 0.002 | 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: Ac Ag Au |
Final Energy/Atom-3.9347 eV |
Corrected Energy-15.7386 eV
-15.7386 eV = -15.7386 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)