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-0.137 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. |
Density12.32 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
|
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> | 275.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 304.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 321.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 324.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 194.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 304.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 194.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 304.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 304.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 229.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 259.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 194.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 259.7 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 178.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 89.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 137.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 152.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 194.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 228.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 304.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 321.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 64.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 324.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 228.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 137.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 275.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 194.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 305.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 137.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 194.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 228.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 304.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 304.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 76.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 137.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 305.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 275.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 194.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 229.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 137.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 137.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 324.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 243.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 229.5 |
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 |
---|---|---|---|
Nb4CoP (mp-21447) | 0.5754 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.4146 | 0.009 | 3 |
Nb4FeSi (mp-22312) | 0.6286 | 0.048 | 3 |
Nb4CoSi (mp-10003) | 0.5483 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.5289 | 0.063 | 3 |
Tl2Au (mp-30571) | 0.1523 | 0.000 | 2 |
Th2In (mp-21428) | 0.1243 | 0.030 | 2 |
Hf2Al (mp-12772) | 0.1040 | 0.044 | 2 |
Th2Tl (mp-1076974) | 0.1025 | 0.037 | 2 |
Th2Ag (mp-2233) | 0.1797 | 0.019 | 2 |
Bi (mp-1078637) | 0.6993 | 0.097 | 1 |
Si (mp-1079649) | 0.7418 | 0.426 | 1 |
Ge (mp-1079020) | 0.7446 | 0.308 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Hg |
Final Energy/Atom-5.1812 eV |
Corrected Energy-31.0875 eV
-31.0875 eV = -31.0875 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)