Final Magnetic Moment4.036 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-2.330 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. |
Density8.48 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 ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 186.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 297.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 368.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 224.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 210.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 186.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 297.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 256.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 297.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 157.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 162.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 219.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 288.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 223.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 288.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 224.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 111.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 144.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 288.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 283.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 210.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 223.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 148.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 176.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 283.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 160.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 283.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 324.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 260.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 240.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 240.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 324.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 202.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 17 | 10 | 0 | 0 | 0 |
17 | 85 | 10 | 0 | 0 | 0 |
10 | 10 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.6 | -2.1 | -3.5 | 0 | 0 | 0 |
-2.1 | 12.6 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 35.1 | 0 | 0 | 0 |
0 | 0 | 0 | 43.3 | 0 | 0 |
0 | 0 | 0 | 0 | 43.3 | 0 |
0 | 0 | 0 | 0 | 0 | 24.6 |
Shear Modulus GV28 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy1.05 |
Poisson's Ratio0.13 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScBrO (mp-989190) | 0.0995 | 0.071 | 3 |
NdIO (mp-755336) | 0.0660 | 0.000 | 3 |
TmBrO (mp-754969) | 0.0936 | 0.000 | 3 |
PuIO (mp-647604) | 0.0399 | 0.440 | 3 |
SmIO (mp-754217) | 0.0737 | 0.000 | 3 |
LaCuSeO (mp-552488) | 0.6179 | 0.000 | 4 |
EuCuSeO (mp-510596) | 0.5985 | 0.000 | 4 |
NdMnPO (mp-25011) | 0.5952 | 0.189 | 4 |
LaCrAsO (mp-1079055) | 0.5915 | 0.062 | 4 |
GdFeAsO (mp-1095209) | 0.5962 | 0.185 | 4 |
SnO (mp-545820) | 0.7229 | 0.001 | 2 |
SnO (mp-2097) | 0.7424 | 0.000 | 2 |
FeS (mp-505531) | 0.7198 | 0.000 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6923 | 0.977 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.6465 | 0.210 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.6599 | 0.007 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.7306 | 1.064 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.6368 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np I O |
Final Energy/Atom-8.5688 eV |
Corrected Energy-52.8175 eV
-52.8175 eV = -51.4129 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)