Final Magnetic Moment0.130 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.376 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density7.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeCuSb2 + Cu |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 270.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 235.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 321.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 299.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 299.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 128.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 313.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 278.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 334.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 334.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 278.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 313.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 190.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 143.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 212.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 212.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 261.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 313.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 85.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 321.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 171.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 299.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 334.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 363.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 283.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 190.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 261.6 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 209.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 299.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 107.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 238.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 334.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 64.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 192.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 238.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 334.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 334.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 278.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 334.1 |
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 |
---|---|---|---|
Dy(NiSb)2 (mp-1080718) | 0.1070 | 0.094 | 3 |
Ce(GePt)2 (mp-20400) | 0.0985 | 0.000 | 3 |
Sm(NiSn)2 (mp-1080144) | 0.1211 | 0.000 | 3 |
Ce(SbPd)2 (mp-1078778) | 0.0868 | 0.043 | 3 |
La(SbPd)2 (mp-1079540) | 0.0991 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6084 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.3997 | 0.000 | 2 |
ThZn4 (mp-536) | 0.3950 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.3963 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.3968 | 0.000 | 2 |
BaGa4 (mp-335) | 0.3566 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Cu_pv Sb |
Final Energy/Atom-4.8539 eV |
Corrected Energy-49.3071 eV
Uncorrected energy = -48.5391 eV
Composition-based energy adjustment (-0.192 eV/atom x 4.0 atoms) = -0.7680 eV
Corrected energy = -49.3071 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)