Final Magnetic Moment0.004 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-0.498 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. |
Density6.64 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*
|
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.
Apply Gaussian smoothing:
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> | <1 0 0> | 244.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 217.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 219.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 189.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 202.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 159.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 153.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 236.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 135.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 167.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 255.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 244.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 153.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 293.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 287.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 287.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 287.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 191.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 127.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 223.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 115.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 63.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 209.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 191.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 95.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 118.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 84.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 186.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 95.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 115.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 293.5 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 209.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 321.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 321.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 209.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 75 | 57 | 0 | 0 | 0 |
75 | 155 | 57 | 0 | 0 | 0 |
57 | 57 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -3.2 | -3.9 | 0 | 0 | 0 |
-3.2 | 9.4 | -3.9 | 0 | 0 | 0 |
-3.9 | -3.9 | 15.5 | 0 | 0 | 0 |
0 | 0 | 0 | 212.4 | 0 | 0 |
0 | 0 | 0 | 0 | 212.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.3 |
Shear Modulus GV34 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy11.87 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyFeSi (mp-22698) | 0.1301 | 0.000 | 3 |
HoFeSi (mp-1018725) | 0.1126 | 0.000 | 3 |
NdGeRu (mp-21194) | 0.1411 | 0.000 | 3 |
GdSiRu (mp-19875) | 0.1737 | 0.000 | 3 |
LaGeRu (mp-19898) | 0.0725 | 0.000 | 3 |
K2LiAlP2 (mp-6450) | 0.7257 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.7017 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.7115 | 0.005 | 4 |
K2NaInAs2 (mp-21510) | 0.7269 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.6854 | 0.000 | 4 |
US2 (mp-669500) | 0.6926 | 0.000 | 2 |
YbH2 (mp-864603) | 0.7253 | 0.000 | 2 |
SrAl2 (mp-1071777) | 0.5681 | 0.013 | 2 |
Cs2Se (mp-1011709) | 0.7197 | 0.020 | 2 |
MgSi2 (mp-1025126) | 0.6958 | 0.194 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Mn_pv Si |
Final Energy/Atom-7.3378 eV |
Corrected Energy-43.8849 eV
Uncorrected energy = -44.0269 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -43.8849 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)