Final Magnetic Moment0.351 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-0.639 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. |
Density7.32 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 138.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 194.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 231.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 280.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 324.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 277.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 168.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 327.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 194.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 294.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 65.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 229.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 324.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 138.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 327.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 65.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 194.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 261.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 229.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 168.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 261.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 65.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 324.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 231.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 229.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 196.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 196.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 229.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 196.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 231.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 259.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 324.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 231.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 224.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 324.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 324.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 231.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 327.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 98.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 259.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 229.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 138.9 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 1 0> | 138.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 32.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 50 | 50 | 0 | 0 | 0 |
50 | 112 | 44 | 0 | 0 | 0 |
50 | 44 | 112 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.3 | -5.2 | -5.2 | 0 | 0 | 0 |
-5.2 | 12.3 | -2.5 | 0 | 0 | 0 |
-5.2 | -2.5 | 12.3 | 0 | 0 | 0 |
0 | 0 | 0 | 30.3 | 0 | 0 |
0 | 0 | 0 | 0 | 17.1 | 0 |
0 | 0 | 0 | 0 | 0 | 17.1 |
Shear Modulus GV41 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nd2MgGe2 (mp-977548) | 0.0647 | 0.000 | 3 |
Sm2InGe2 (mp-21222) | 0.0756 | 0.000 | 3 |
Pr2MgGe2 (mp-21350) | 0.0479 | 0.000 | 3 |
Nd2CdGe2 (mp-1079135) | 0.0431 | 0.000 | 3 |
Sm2CdGe2 (mp-1095083) | 0.0282 | 0.000 | 3 |
U3Si2 (mp-21346) | 0.4319 | 0.151 | 2 |
Np3Si2 (mp-1079895) | 0.3578 | 0.438 | 2 |
Pu3Si2 (mp-1080146) | 0.2328 | 0.000 | 2 |
Ce3Si2 (mp-1079007) | 0.3967 | 0.001 | 2 |
Sr2Pb3 (mp-669913) | 0.4059 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce In_d Ge_d |
Final Energy/Atom-5.4094 eV |
Corrected Energy-54.0936 eV
Uncorrected energy = -54.0936 eV
Corrected energy = -54.0936 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)