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 / Atom0.271 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.271 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. |
Density19.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU |
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 MauguinIm3m [229] |
Hall-I 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2W (mp-22693) | <1 0 0> | <1 0 0> | -1.234 | 294.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | -1.090 | 58.9 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | -0.845 | 247.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | -0.772 | 176.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | -0.771 | 176.8 |
C (mp-66) | <1 1 1> | <1 0 0> | -0.771 | 176.8 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | -0.722 | 282.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | -0.717 | 282.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | -0.679 | 282.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | -0.659 | 176.8 |
C (mp-48) | <1 0 0> | <1 1 0> | -0.659 | 116.7 |
Ge (mp-32) | <1 1 1> | <1 0 0> | -0.595 | 282.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | -0.523 | 259.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | -0.493 | 66.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | -0.434 | 247.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | -0.429 | 259.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | -0.403 | 250.0 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | -0.346 | 316.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | -0.272 | 200.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | -0.231 | 176.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | -0.198 | 150.0 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | -0.183 | 176.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | -0.136 | 235.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | -0.107 | 176.8 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | -0.106 | 266.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | -0.105 | 141.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | -0.098 | 188.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | -0.094 | 318.2 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | -0.050 | 266.7 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | -0.046 | 153.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | -0.043 | 117.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | -0.014 | 224.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | -0.012 | 259.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | -0.010 | 176.8 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | -0.008 | 266.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | -0.003 | 176.8 |
C (mp-48) | <1 1 0> | <1 0 0> | -0.002 | 235.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | -0.001 | 183.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | -0.001 | 163.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.000 | 106.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.000 | 150.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.000 | 183.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.001 | 61.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.001 | 183.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.001 | 106.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.001 | 153.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.002 | 265.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.003 | 142.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.004 | 153.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.005 | 142.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
23 | 188 | 188 | 0 | 0 | 0 |
188 | 23 | 188 | 0 | 0 | 0 |
188 | 188 | 23 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-3.2 | 2.9 | 2.9 | 0 | 0 | 0 |
2.9 | -3.2 | 2.9 | 0 | 0 | 0 |
2.9 | 2.9 | -3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 25.8 | 0 | 0 |
0 | 0 | 0 | 0 | 25.8 | 0 |
0 | 0 | 0 | 0 | 0 | 25.8 |
Shear Modulus GV-10 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR94 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy-5.52 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Mn (mp-1055908) | 0.0000 | 0.145 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U |
Final Energy/Atom-11.0200 eV |
Corrected Energy-11.0200 eV
Uncorrected energy = -11.0200 eV
Corrected energy = -11.0200 eV
|
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)