Final Magnetic Moment0.000 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-0.363 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. |
Density8.14 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†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 171.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 238.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 319.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 138.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 270.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 270.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 173.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 312.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 193.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 104.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 220.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 104.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 271.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 122.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 216.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 277.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 319.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 138.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 238.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 208.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 216.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 243.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 294.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 319.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 245.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 270.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 173.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 122.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 104.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 277.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 145.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 319.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 171.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 220.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 171.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 69.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 145.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 312.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 138.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 69.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 171.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
257 | 113 | 113 | 0 | 0 | 0 |
113 | 279 | 119 | 0 | 0 | 0 |
113 | 119 | 279 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 121 | 0 |
0 | 0 | 0 | 0 | 0 | 121 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 4.8 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 4.8 | 0 | 0 | 0 |
0 | 0 | 0 | 10.6 | 0 | 0 |
0 | 0 | 0 | 0 | 8.3 | 0 |
0 | 0 | 0 | 0 | 0 | 8.3 |
Shear Modulus GV99 GPa |
Bulk Modulus KV167 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR167 GPa |
Shear Modulus GVRH97 GPa |
Bulk Modulus KVRH167 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pu2SnPd2 (mp-640044) | 0.1029 | 0.670 | 3 |
Pr2CdPd2 (mp-12974) | 0.0555 | 0.000 | 3 |
Sm2CdPd2 (mp-12975) | 0.1402 | 0.000 | 3 |
Ho2Ni2Sn (mp-1078261) | 0.1150 | 0.000 | 3 |
Pr2InPd2 (mp-21870) | 0.1033 | 0.000 | 3 |
Zr3Ga2 (mp-30684) | 0.1436 | 0.000 | 2 |
Th3Ge2 (mp-314) | 0.2297 | 0.000 | 2 |
Ta3Ga2 (mp-16756) | 0.0145 | 0.000 | 2 |
Hf3Si2 (mp-2105) | 0.1878 | 0.000 | 2 |
Nb3Si2 (mp-1078996) | 0.1668 | 0.023 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ga_d |
Final Energy/Atom-7.6350 eV |
Corrected Energy-76.3500 eV
-76.3500 eV = -76.3500 eV (uncorrected energy)
|
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)