Final Magnetic Moment1.435 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-0.263 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. |
Density5.88 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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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> | <0 0 1> | 43.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 84.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 259.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 181.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 216.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 288.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 82.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 303.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 248.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 360.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 259.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 181.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 216.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 274.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 72.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 181.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 248.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 248.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 175.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 82.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 181.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 187.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 303.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 216.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 288.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 129.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 317.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 274.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 165.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 288.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 317.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 248.8 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 302.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 360.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 165.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 165.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 28 | 29 | 0 | 0 | 0 |
28 | 79 | 29 | 0 | 0 | 0 |
29 | 29 | 64 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16 | -3.6 | -5.7 | 0 | 0 | 0 |
-3.6 | 16 | -5.7 | 0 | 0 | 0 |
-5.7 | -5.7 | 20.9 | 0 | 0 | 0 |
0 | 0 | 0 | 36.8 | 0 | 0 |
0 | 0 | 0 | 0 | 36.8 | 0 |
0 | 0 | 0 | 0 | 0 | 29.1 |
Shear Modulus GV27 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb(FeAs)2 (mp-975359) | 0.5176 | 0.000 | 3 |
Yb2TeO2 (mp-769277) | 0.4224 | 0.517 | 3 |
LaSb2Pd (mp-1078519) | 0.5230 | 0.000 | 3 |
Cs(MnP)2 (mp-11181) | 0.2803 | 0.017 | 3 |
SmFeSb2 (mp-1078705) | 0.5345 | 0.094 | 3 |
Bi3O2 (mp-1022722) | 0.7361 | 0.127 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Fe_pv As |
Final Energy/Atom-5.6941 eV |
Corrected Energy-28.4704 eV
-28.4704 eV = -28.4704 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)