Final Magnetic Moment0.798 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.564 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuF2 + AgF |
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 MauguinPm3m [221] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 250.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 289.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 194.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 241.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 113.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 139.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 250.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 204.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 90.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 272.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 55.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 194.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 111.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 204.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 159.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 204.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 289.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 250.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 111.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 250.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 289.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 295.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 80.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 159.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 83.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 80.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 204.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 289.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 22.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 27.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 241.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 70 | 70 | 0 | 0 | 0 |
70 | 123 | 70 | 0 | 0 | 0 |
70 | 70 | 123 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -5 | -5 | 0 | 0 | 0 |
-5 | 13.7 | -5 | 0 | 0 | 0 |
-5 | -5 | 13.7 | 0 | 0 | 0 |
0 | 0 | 0 | 50.9 | 0 | 0 |
0 | 0 | 0 | 0 | 50.9 | 0 |
0 | 0 | 0 | 0 | 0 | 50.9 |
Shear Modulus GV23 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgAgF3 (mp-998358) | 0.0276 | 0.033 | 3 |
TlCuCl3 (mp-998147) | 0.0308 | 0.016 | 3 |
KCuCl3 (mp-1023129) | 0.0323 | 0.014 | 3 |
NaOsO3 (mp-1040464) | 0.0276 | 0.035 | 3 |
CsTlCl3 (mp-1080231) | 0.0319 | 0.018 | 3 |
LaSm(CoO3)2 (mp-1075930) | 0.0860 | 0.094 | 4 |
SrCaMn2O6 (mp-1076213) | 0.0843 | 0.092 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.0741 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.0822 | 0.088 | 4 |
La5Sm3Cr8O24 (mp-1076603) | 0.0863 | 0.137 | 4 |
Mn4N (mp-637576) | 0.1059 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1415 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1504 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.1505 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1505 | 0.067 | 2 |
La5Sm3VCr7O24 (mp-1099724) | 0.0706 | 0.140 | 5 |
La3SmV3CrO12 (mp-1076338) | 0.0713 | 0.244 | 5 |
La3SmCr2(FeO6)2 (mp-1076611) | 0.0713 | 0.129 | 5 |
Sr5Ca3MnFe7O24 (mp-1076079) | 0.0679 | 0.027 | 5 |
Sr5Ca3TiMn7O24 (mp-1075976) | 0.0685 | 0.068 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6688 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ag F |
Final Energy/Atom-3.8025 eV |
Corrected Energy-19.0125 eV
-19.0125 eV = -19.0125 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)