Final Magnetic Moment0.077 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-0.583 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. |
Density6.13 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.
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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) | <0 0 1> | <1 0 0> | 206.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 235.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 58.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 203.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 124.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 291.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 294.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 58.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 234.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 264.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 166.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 224.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 268.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 352.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 176.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 285.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 124.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 166.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 58.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 29.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 83.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 224.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 147.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 291.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 235.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 269.2 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 291.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.0 |
Te2W (mp-22693) | <1 1 1> | <1 0 1> | 237.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 77 | 30 | 0 | 0 | 0 |
77 | 176 | 30 | 0 | 0 | 0 |
30 | 30 | 11 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.2 | 1.1 | -34.6 | 0 | 0 | 0 |
1.1 | 11.2 | -34.6 | 0 | 0 | 0 |
-34.6 | -34.6 | 287.6 | 0 | 0 | 0 |
0 | 0 | 0 | 55.4 | 0 | 0 |
0 | 0 | 0 | 0 | 55.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV39 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy30.77 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdCoSi (mp-21890) | 0.3073 | 0.000 | 3 |
NdFeSi (mp-20690) | 0.1756 | 0.000 | 3 |
PrFeSi (mp-1018895) | 0.1156 | 0.000 | 3 |
LaCoSi (mp-1018740) | 0.2440 | 0.000 | 3 |
LaSiRu (mp-4579) | 0.2846 | 0.000 | 3 |
K2NaAlP2 (mp-9068) | 0.6807 | 0.000 | 4 |
K2NaGaP2 (mp-9666) | 0.7071 | 0.000 | 4 |
SrMnSbF (mp-1080128) | 0.7361 | 0.042 | 4 |
K2NaGaAs2 (mp-9676) | 0.7104 | 0.000 | 4 |
K2NaAlAs2 (mp-9069) | 0.7267 | 0.000 | 4 |
Bi3O2 (mp-1022722) | 0.7378 | 0.125 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.7206 | 0.161 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Fe_pv Si |
Final Energy/Atom-6.8593 eV |
Corrected Energy-41.0137 eV
Uncorrected energy = -41.1557 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -41.0137 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)