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-1.519 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.229 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <0 0 1> | 342.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 231.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 218.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 231.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 173.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 131.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 342.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 288.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 115.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 290.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 57.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 131.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 57.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 288.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 288.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 154.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 218.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 131.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 131.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 77.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 290.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 145.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 205.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 256.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 218.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 231.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 256.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 218.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 231.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 131.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 205.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 316.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.8 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 205.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 131.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 79.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
32 | 20 | 13 | 0 | 0 | 0 |
20 | 32 | 13 | 0 | 0 | 0 |
13 | 13 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
52.7 | -29.9 | -7.8 | 0 | 0 | 0 |
-29.9 | 52.7 | -7.8 | 0 | 0 | 0 |
-7.8 | -7.8 | 32.6 | 0 | 0 | 0 |
0 | 0 | 0 | 217.2 | 0 | 0 |
0 | 0 | 0 | 0 | 217.2 | 0 |
0 | 0 | 0 | 0 | 0 | 176.5 |
Shear Modulus GV7 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.37 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.13 | 0.00 | 0.00 |
0.00 | 3.13 | 0.00 |
0.00 | 0.00 | 2.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.07 | 0.00 | 0.00 |
0.00 | 11.07 | 0.00 |
0.00 | 0.00 | 8.08 |
Polycrystalline dielectric constant
εpoly∞
3.07
|
Polycrystalline dielectric constant
εpoly
10.07
|
Refractive Index n1.75 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaNiS2 (mp-7486) | 0.3520 | 0.040 | 3 |
CsAgBr2 (mp-571100) | 0.0911 | 0.005 | 3 |
BaCoS2 (mp-19832) | 0.3078 | 0.145 | 3 |
Ba2TeO (mp-1078191) | 0.3837 | 0.000 | 3 |
BaCrS2 (mp-1078516) | 0.3341 | 0.062 | 3 |
RbNaTiO3 (mp-556185) | 0.6775 | 0.000 | 4 |
CsNaTiO3 (mp-560791) | 0.6926 | 0.000 | 4 |
LaBiSe2O (mp-1078431) | 0.7232 | 0.017 | 4 |
LaNiBN (mp-20881) | 0.7194 | 0.000 | 4 |
Tc2P3 (mp-9895) | 0.7314 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ag Cl |
Final Energy/Atom-3.0777 eV |
Corrected Energy-24.6218 eV
-24.6218 eV = -24.6218 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)