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-0.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.785 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiF4 + Si |
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 1 0> | <1 1 0> | 303.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 252.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 252.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 202.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 286.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 321.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 61.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 178.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 321.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 107.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 309.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 247.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 250.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 321.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 202.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 321.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 286.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 178.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 309.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 185.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 247.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 286.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 202.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 303.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 309.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 357.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 178.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 50.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 178.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 286.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 151.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 321.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 143.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 202.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 247.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 303.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 309.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 214.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 57 | 57 | 0 | 0 | 0 |
57 | 130 | 58 | 0 | 0 | 0 |
57 | 58 | 130 | 0 | 0 | 0 |
0 | 0 | 0 | -11 | 0 | 0 |
0 | 0 | 0 | 0 | -11 | 0 |
0 | 0 | 0 | 0 | 0 | -11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -3.3 | -3.3 | 0 | 0 | 0 |
-3.3 | 10.6 | -3.3 | 0 | 0 | 0 |
-3.3 | -3.3 | 10.6 | 0 | 0 | 0 |
0 | 0 | 0 | -87.8 | 0 | 0 |
0 | 0 | 0 | 0 | -88.4 | 0 |
0 | 0 | 0 | 0 | 0 | -88.4 |
Shear Modulus GV8 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR-24 GPa |
Bulk Modulus KR81 GPa |
Shear Modulus GVRH-8 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy-6.57 |
Poisson's Ratio0.55 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2AgGe (mp-983566) | 0.0000 | 0.020 | 3 |
PrNdTl2 (mp-975896) | 0.0000 | 0.000 | 3 |
TlCoMo2 (mp-631559) | 0.0000 | 0.658 | 3 |
Pm2IrAu (mp-863715) | 0.0000 | 0.000 | 3 |
LiTm2Pt (mp-867888) | 0.0000 | 0.028 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
CrN (mvc-15815) | 0.0000 | 0.679 | 2 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
MnS (mp-556853) | 0.0000 | 0.501 | 2 |
YCd3 (mp-571059) | 0.0000 | 0.020 | 2 |
TbAg (mp-2268) | 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 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si F |
Final Energy/Atom-4.7309 eV |
Corrected Energy-18.9237 eV
-18.9237 eV = -18.9237 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)