Final Magnetic Moment0.004 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-0.348 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. |
Density10.98 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%)
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 0> | <1 0 0> | 253.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 215.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 253.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 253.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 215.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 215.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 215.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 253.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 253.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 253.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 152.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 143.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 287.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 215.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 215.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 71.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 152.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 263.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 152.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 304.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 253.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 253.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 215.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 253.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 253.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 287.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 50.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 71.8 |
C (mp-66) | <1 1 1> | <1 1 1> | 87.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 263.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 287.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 263.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 304.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 253.8 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 215.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 215.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 87.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 287.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 253.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 253.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 203.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 215.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 263.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 287.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 253.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
107 | 95 | 95 | 0 | 0 | 0 |
95 | 107 | 95 | 0 | 0 | 0 |
95 | 95 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
56.8 | -26.7 | -26.7 | 0 | 0 | 0 |
-26.7 | 56.8 | -26.7 | 0 | 0 | 0 |
-26.7 | -26.7 | 56.8 | 0 | 0 | 0 |
0 | 0 | 0 | 42.5 | 0 | 0 |
0 | 0 | 0 | 0 | 42.5 | 0 |
0 | 0 | 0 | 0 | 0 | 42.5 |
Shear Modulus GV16 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy2.62 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCu2Ge (mp-567097) | 0.0000 | 0.000 | 3 |
Li2ZnGe (mp-567389) | 0.0000 | 0.102 | 3 |
ZrAlPd2 (mp-541047) | 0.0000 | 0.000 | 3 |
MnGePd2 (mp-505781) | 0.0000 | 0.079 | 3 |
HfInCu2 (mp-600125) | 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 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
MnS (mp-556853) | 0.0000 | 0.501 | 2 |
YCd3 (mp-571059) | 0.0000 | 0.020 | 2 |
Rb3Sb (mp-33018) | 0.0000 | 0.032 | 2 |
Br3N (mp-36891) | 0.0000 | 1.872 | 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: Y_sv Ag Hg |
Final Energy/Atom-2.8242 eV |
Corrected Energy-11.2969 eV
-11.2969 eV = -11.2969 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)