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-0.548 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. |
Density7.77 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 55.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 137.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 273.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 210.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 294.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 221.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 55.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 168.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 306.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 336.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 137.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 126.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 55.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 229.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 221.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 260.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 273.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 210.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 137.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 117.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 273.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 244.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 168.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 352.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 260.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 117.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 336.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 168.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 229.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 306.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 63 | 81 | 0 | 0 | 0 |
63 | 194 | 81 | 0 | 0 | 0 |
81 | 81 | 225 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -1.3 | -1.8 | 0 | 0 | 0 |
-1.3 | 6.3 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 11.5 | 0 | 0 |
0 | 0 | 0 | 0 | 11.5 | 0 |
0 | 0 | 0 | 0 | 0 | 16.8 |
Shear Modulus GV72 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce(AsPd)2 (mp-567375) | 0.0372 | 0.016 | 3 |
U(CuSi)2 (mp-22374) | 0.0144 | 0.000 | 3 |
Np(CuSi)2 (mp-567271) | 0.0567 | 0.059 | 3 |
Er(CuSi)2 (mp-4305) | 0.0578 | 0.000 | 3 |
Tm(CuSi)2 (mp-4903) | 0.0357 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5871 | 0.000 | 4 |
EuAl4 (mp-990191) | 0.0985 | 0.000 | 2 |
EuAl4 (mp-582799) | 0.1251 | 0.000 | 2 |
SrAl4 (mp-2775) | 0.0939 | 0.000 | 2 |
CaAl4 (mp-1749) | 0.0902 | 0.002 | 2 |
RbIn4 (mp-21477) | 0.1106 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Cu_pv Si |
Final Energy/Atom-5.2616 eV |
Corrected Energy-26.1658 eV
Uncorrected energy = -26.3078 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -26.1658 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)