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 / Atom0.782 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.945 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. |
Density5.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrBe5 + Zr2Cd + ZrCd3 |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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 0> | 292.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 289.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 175.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 58.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 71.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 206.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 175.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 289.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 206.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 330.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 58.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 292.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 206.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 124.0 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 116.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 71.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 286.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 175.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 82.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 165.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 233.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 71.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 175.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 214.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 286.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 71.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 175.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 330.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 330.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 82.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 233.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 233.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 71.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 286.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 286.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 286.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 214.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 289.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 175.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 76 | 76 | 0 | 0 | 0 |
76 | 67 | 76 | 0 | 0 | 0 |
76 | 76 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | -38 | 0 | 0 |
0 | 0 | 0 | 0 | -38 | 0 |
0 | 0 | 0 | 0 | 0 | -38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-77.5 | 41.1 | 41.1 | 0 | 0 | 0 |
41.1 | -77.5 | 41.1 | 0 | 0 | 0 |
41.1 | 41.1 | -77.5 | 0 | 0 | 0 |
0 | 0 | 0 | -26.3 | 0 | 0 |
0 | 0 | 0 | 0 | -26.3 | 0 |
0 | 0 | 0 | 0 | 0 | -26.3 |
Shear Modulus GV-25 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR-9 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH-17 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy8.57 |
Poisson's Ratio0.62 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlCoW (mp-631428) | 0.0000 | 1.364 | 3 |
SnRuW (mp-631387) | 0.0000 | 0.714 | 3 |
KTaPt (mp-631314) | 0.0000 | 1.530 | 3 |
VCoSn (mp-1018119) | 0.0000 | 0.592 | 3 |
RbAgO (mp-1008813) | 0.0000 | 0.544 | 3 |
Be2Si (mp-1009829) | 0.0000 | 0.235 | 2 |
CrO2 (mp-1009555) | 0.0000 | 0.193 | 2 |
MgH2 (mp-1008901) | 0.0000 | 0.109 | 2 |
Ti2Ga (mp-1008726) | 0.0000 | 0.827 | 2 |
PuO2 (mp-906948) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Be_sv Cd |
Final Energy/Atom-3.6209 eV |
Corrected Energy-10.8627 eV
-10.8627 eV = -10.8627 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)