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-1.383 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKAgCl3 |
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 MauguinP4mm [99] |
HallP 4 2 |
Point Group4mm |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 1> | 111.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 298.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 335.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 298.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 319.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 289.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 111.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 335.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 274.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 111.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 131.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 182.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 228.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 111.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 131.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 137.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 228.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 74.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 131.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 111.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 131.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 319.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 131.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 289.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 186.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 45.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 261.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 149.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 149.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 342.6 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 228.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 186.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 111.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 228.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 131.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 74.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 149.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 316.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
55 | 21 | 21 | 0 | 0 | 0 |
21 | 56 | 21 | 0 | 0 | 0 |
21 | 21 | 56 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.8 | -6.2 | -6.2 | 0 | 0 | -0.0 |
-6.2 | 22.6 | -6.2 | 0 | 0 | -0.0 |
-6.2 | -6.2 | 22.6 | 0 | 0 | -0.0 |
0 | 0 | 0 | 111.3 | 0 | 0 |
0 | 0 | 0 | 0 | 111.5 | 0 |
-0.0 | -0.0 | -0.0 | 0 | 0 | 111.5 |
Shear Modulus GV12 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KAgBr3 (mp-998568) | 0.0394 | 0.005 | 3 |
RbCaCl3 (mp-998197) | 0.0500 | 0.010 | 3 |
RbInCl3 (mp-998195) | 0.0363 | 0.036 | 3 |
TlAgCl3 (mp-998610) | 0.0444 | 0.016 | 3 |
CsSrCl3 (mp-1080233) | 0.0378 | 0.013 | 3 |
BaSr7Ti8O24 (mp-1099778) | 0.1372 | 0.004 | 4 |
Sr2FeWO6 (mp-555520) | 0.0799 | 0.204 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.1322 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1347 | 0.081 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.1373 | 0.103 | 4 |
Mn4N (mp-637576) | 0.1624 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1835 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.1933 | 0.929 | 2 |
Ni4O (mp-1094082) | 0.1933 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1933 | 0.067 | 2 |
La3SmV2Cr2O12 (mp-1076218) | 0.1087 | 0.132 | 5 |
La7SmV7CrO24 (mp-1076679) | 0.1077 | 0.123 | 5 |
La7SmCo6(CuO12)2 (mp-1076076) | 0.1032 | 0.072 | 5 |
Sr5Ca3Ti3Mn5O24 (mp-1075962) | 0.0950 | 0.052 | 5 |
Sr5Ca3TiMn7O24 (mp-1075976) | 0.1057 | 0.068 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6577 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ag Cl |
Final Energy/Atom-2.9243 eV |
Corrected Energy-14.6214 eV
-14.6214 eV = -14.6214 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)