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 / Atom0.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.614 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiH8 + 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 233.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 174.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 238.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 201.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 285.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 190.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 58.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 238.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 269.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 269.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 302.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 333.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 201.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 142.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 190.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 47.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 168.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 168.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 291.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 235.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 302.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 58.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 235.6 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 233.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 269.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 47.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 168.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 174.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 285.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 269.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 190.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 233.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 333.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 238.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 33.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 47.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 235.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 333.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 190.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 110 | 110 | 0 | 0 | 0 |
110 | 109 | 110 | 0 | 0 | 0 |
110 | 110 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | -131 | 0 | 0 |
0 | 0 | 0 | 0 | -131 | 0 |
0 | 0 | 0 | 0 | 0 | -131 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-586 | 294.5 | 294.5 | 0 | 0 | 0 |
294.5 | -586 | 294.5 | 0 | 0 | 0 |
294.5 | 294.5 | -586 | 0 | 0 | 0 |
0 | 0 | 0 | -7.7 | 0 | 0 |
0 | 0 | 0 | 0 | -7.7 | 0 |
0 | 0 | 0 | 0 | 0 | -7.7 |
Shear Modulus GV-79 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR-1 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH-40 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy273.69 |
Poisson's Ratio0.71 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScAlIr2 (mp-861507) | 0.0000 | 0.000 | 3 |
PaGaTc2 (mp-861980) | 0.0000 | 0.000 | 3 |
Li2PmTl (mp-862934) | 0.0000 | 0.000 | 3 |
Pm2GePd (mp-863685) | 0.0000 | 0.000 | 3 |
MnBe2Ir (mp-864943) | 0.0000 | 0.000 | 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 |
SbPd3 (mp-973402) | 0.0000 | 0.057 | 2 |
SiBi3 (mp-972837) | 0.0000 | 0.463 | 2 |
Na3Co (mp-1006112) | 0.0000 | 0.754 | 2 |
Yb3U (mp-1005850) | 0.0000 | 0.627 | 2 |
YbCd3 (mp-865366) | 0.0000 | 0.004 | 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 H |
Final Energy/Atom-4.2993 eV |
Corrected Energy-17.1973 eV
-17.1973 eV = -17.1973 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)