Final Magnetic Moment0.006 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-0.356 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. |
Density6.30 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.000 | 171.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.000 | 318.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.003 | 219.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.005 | 171.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.008 | 212.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.010 | 70.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.014 | 127.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.017 | 226.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.017 | 353.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.017 | 113.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.017 | 220.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.019 | 159.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.028 | 127.2 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.031 | 171.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.031 | 219.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.033 | 325.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.033 | 127.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.040 | 97.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.043 | 339.7 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.044 | 219.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.048 | 127.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.052 | 60.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.052 | 212.0 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.055 | 279.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.057 | 56.5 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.058 | 139.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.064 | 179.9 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.068 | 127.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.080 | 339.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.082 | 212.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.083 | 141.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.085 | 220.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.097 | 113.0 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.100 | 79.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.103 | 40.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.108 | 226.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.111 | 159.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.112 | 70.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.113 | 339.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.115 | 254.4 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 0.126 | 279.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.129 | 159.9 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.132 | 279.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.132 | 113.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.142 | 84.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.144 | 219.8 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.146 | 299.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.146 | 127.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.149 | 293.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.150 | 113.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
72 | 49 | 49 | 0 | 0 | 0 |
49 | 72 | 49 | 0 | 0 | 0 |
49 | 49 | 72 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31 | -12.6 | -12.6 | 0 | 0 | 0 |
-12.6 | 31 | -12.6 | 0 | 0 | 0 |
-12.6 | -12.6 | 31 | 0 | 0 | 0 |
0 | 0 | 0 | 24.2 | 0 | 0 |
0 | 0 | 0 | 0 | 24.2 | 0 |
0 | 0 | 0 | 0 | 0 | 24.2 |
Shear Modulus GV29 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy2.26 |
Poisson's Ratio0.31 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.044 | 26.573 | 3.127 | 5.513 | |||
pack_evans_james | -4.044 | 26.574 | 0.347 | 3.173 | |||
vinet | -4.044 | 26.560 | 3.175 | 4.849 | |||
tait | -4.044 | 26.556 | 0.351 | 5.303 | |||
birch_euler | -4.044 | 26.571 | 0.392 | 0.180 | |||
pourier_tarantola | -4.045 | 26.554 | 0.060 | 2.229 | |||
birch_lagrange | -4.050 | 26.562 | 0.221 | 5.929 | |||
murnaghan | -4.043 | 26.599 | 0.339 | 3.052 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyYHg2 (mp-971799) | 0.0000 | 0.007 | 3 |
Si2HgTe (mp-631331) | 0.0000 | 0.720 | 3 |
NpSnRh2 (mp-864834) | 0.0000 | 0.127 | 3 |
TmCdPd2 (mp-865982) | 0.0000 | 0.000 | 3 |
ErSnRu2 (mp-866285) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
CeHg (mp-702) | 0.0000 | 0.000 | 2 |
TmCu (mp-985) | 0.0000 | 0.000 | 2 |
SrCd (mp-30496) | 0.0000 | 0.000 | 2 |
HfIr (mp-1002122) | 0.0000 | 0.042 | 2 |
DyAs (mp-1010161) | 0.0000 | 0.476 | 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 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cd |
Final Energy/Atom-4.0504 eV |
Corrected Energy-8.1008 eV
-8.1008 eV = -8.1008 eV (uncorrected energy)
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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)