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 / Atom-0.328 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. |
Density5.29 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.
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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 | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 109.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 310.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 103.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 284.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 256.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 233.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 222.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 336.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 284.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 222.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 91.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 129.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 284.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 146.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 207.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 329.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 129.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 233.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 222.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 274.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 222.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 158.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 233.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 274.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 91.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 183.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 126.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 310.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 207.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 222.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 284.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 222.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 54.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 285.5 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 181.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 91.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 17 | 17 | 0 | 0 | 0 |
17 | 36 | 17 | 0 | 0 | 0 |
17 | 17 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40 | -12.8 | -12.8 | 0 | 0 | 0 |
-12.8 | 40 | -12.8 | 0 | 0 | 0 |
-12.8 | -12.8 | 40 | 0 | 0 | 0 |
0 | 0 | 0 | 62.9 | 0 | 0 |
0 | 0 | 0 | 0 | 62.9 | 0 |
0 | 0 | 0 | 0 | 0 | 62.9 |
Shear Modulus GV13 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.27 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -1.743 | 39.138 | 1.118 | 5.922 | |||
pack_evans_james | -1.743 | 39.139 | 0.124 | 3.310 | |||
vinet | -1.743 | 39.116 | 1.136 | 5.060 | |||
tait | -1.743 | 39.111 | 0.125 | 5.447 | |||
birch_euler | -1.743 | 39.134 | 0.140 | 0.317 | |||
pourier_tarantola | -1.744 | 39.109 | 0.021 | 2.361 | |||
birch_lagrange | -1.746 | 39.125 | 0.080 | 6.034 | |||
murnaghan | -1.742 | 39.177 | 0.121 | 3.181 |
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 | 0.057 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.011 | 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 | 0.163 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.209 | 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 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cd |
Final Energy/Atom-1.7487 eV |
Corrected Energy-3.4974 eV
-3.4974 eV = -3.4974 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)