Final Magnetic Moment0.001 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 / Atom0.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.156 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. |
Density11.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr14Cu51 + Hg + ZrHg |
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 |
Topological ClassificationSM*
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 228.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 228.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 319.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 322.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 228.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 258.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 193.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 237.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 322.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 193.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 258.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 322.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 158.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 273.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 182.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 193.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 237.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 228.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 193.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 193.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 64.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 79.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 228.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 228.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 193.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 258.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 228.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 228.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 228.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 316.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 79.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 258.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 258.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 316.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 45.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 64.6 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 79.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 258.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 193.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 319.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 137.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 228.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 228.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 322.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 273.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2InRh (mp-31442) | 0.0000 | 0.000 | 3 |
VNi2Sn (mp-20864) | 0.0000 | 0.115 | 3 |
Li2GaPt (mp-3726) | 0.0000 | 0.000 | 3 |
TaAlNi2 (mp-5921) | 0.0000 | 0.014 | 3 |
ScSnPd2 (mp-4897) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SmMg3 (mp-30779) | 0.0000 | 0.065 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
CeCd3 (mp-2863) | 0.0000 | 0.000 | 2 |
Mg (mp-110) | 0.0000 | 0.022 | 1 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Tb (mp-11446) | 0.0000 | 0.148 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cu_pv Hg |
Final Energy/Atom-3.2715 eV |
Corrected Energy-13.0859 eV
Uncorrected energy = -13.0859 eV
Corrected energy = -13.0859 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)