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-3.618 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.528 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/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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 1> | 209.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 171.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 280.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 161.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 270.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 171.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 160.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 57.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 200.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 285.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 200.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 160.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 200.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 270.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 270.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 57.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 285.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 171.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 160.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 139.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 200.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 200.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 200.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 200.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 200.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 139.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 242.5 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 285.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 200.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 285.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 200.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 160.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 228.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 270.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 285.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 209.5 |
BN (mp-984) | <1 1 0> | <1 1 1> | 270.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 280.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 120.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 139.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 19 | 16 | 0 | 0 | 0 |
19 | 53 | 16 | 0 | 0 | 0 |
16 | 16 | 53 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.0 | -6.9 | -5.0 | -0.0 | 0.0 | -0.0 |
-6.9 | 23.0 | -5.0 | 0.0 | -0.0 | 0.0 |
-5.0 | -5.0 | 22.2 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 57.8 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 57.8 | 0.0 |
-0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 52.2 |
Shear Modulus GV18 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KMnF3 (mp-555359) | 0.2185 | 0.000 | 3 |
CsPbBr3 (mp-1014168) | 0.1803 | 0.009 | 3 |
CaSiO3 (mp-3387) | 0.1884 | 0.241 | 3 |
CsDyBr3 (mp-1079040) | 0.2135 | 0.093 | 3 |
LaAlO3 (mp-1080080) | 0.1834 | 0.001 | 3 |
Ba2TbNbO6 (mp-6254) | 0.1514 | 0.000 | 4 |
Ba2GdNbO6 (mp-22531) | 0.1371 | 0.000 | 4 |
Sr2MgMoO6 (mp-1078539) | 0.0816 | 0.000 | 4 |
Sr2NiIrO6 (mp-1078518) | 0.1067 | 0.000 | 4 |
Sr2MgReO6 (mp-1078868) | 0.0656 | 0.000 | 4 |
Sr8Mg3Fe(MoO6)4 (mp-744025) | 0.2223 | 0.054 | 5 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.2011 | 0.016 | 5 |
Sr20FeCo9(MoO6)10 (mp-706242) | 0.1686 | 0.000 | 5 |
NaSr2LaTi4O12 (mp-694876) | 0.2677 | 0.013 | 5 |
NaSr9Fe5(MoO6)5 (mp-706231) | 0.2533 | 0.020 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5894 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv Ho_3 F |
Final Energy/Atom-5.2559 eV |
Corrected Energy-55.3307 eV
Uncorrected energy = -52.5587 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -55.3307 eV
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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)