Final Magnetic Moment0.011 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-0.638 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. |
Density9.87 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/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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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 0 0> | 143.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 162.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 134.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 283.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 283.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 134.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 114.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 176.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 269.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 257.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 168.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 283.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 283.6 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 283.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 257.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 162.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 283.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 134.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 202.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 269.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 134.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 134.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 134.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 200.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 318.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 124.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 28.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 194.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 200.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 315.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 85.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 315.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 221.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 265.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 257.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 303.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 89 | 47 | 0 | 0 | 0 |
89 | 201 | 47 | 0 | 0 | 0 |
47 | 47 | 138 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 106 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -2.5 | -1.3 | 0 | 0 | 0 |
-2.5 | 6.4 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 52.1 | 0 | 0 |
0 | 0 | 0 | 0 | 52.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9.4 |
Shear Modulus GV53 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR94 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy2.89 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrGeRu (mp-978090) | 0.0770 | 0.000 | 3 |
CeSiRu (mp-8653) | 0.0879 | 0.000 | 3 |
TbCoSi (mp-21203) | 0.1487 | 0.000 | 3 |
NdGeRu (mp-21194) | 0.1515 | 0.000 | 3 |
K2LiAlP2 (mp-6450) | 0.5896 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.5685 | 0.000 | 4 |
K2NaInP2 (mp-21511) | 0.5947 | 0.000 | 4 |
K2NaInAs2 (mp-21510) | 0.5795 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.5452 | 0.000 | 4 |
YbH2 (mp-864603) | 0.7068 | 0.000 | 2 |
CaH2 (mp-23713) | 0.7003 | 0.000 | 2 |
SrH2 (mp-23714) | 0.7038 | 0.000 | 2 |
SrAl2 (mp-1071777) | 0.4121 | 0.013 | 2 |
Ca2Sn (mp-22735) | 0.7035 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si Os_pv |
Final Energy/Atom-8.1658 eV |
Corrected Energy-48.8530 eV
Uncorrected energy = -48.9950 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -48.8530 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)