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-3.606 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.443 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 79.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 262.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 115.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 306.8 |
Te2W (mp-22693) | <1 0 1> | <1 1 1> | 100.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 229.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 185.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 295.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 99.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 46.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 139.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 199.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 179.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 99.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 218.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 163.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 252.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 258.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 295.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 99.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 231.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 99.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 278.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 229.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 139.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 139.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 218.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 139.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 99.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 151.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 262.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 159.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 153.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 229.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 191.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 231.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 32.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 229.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 229.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 139.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 139.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 119.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 131.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 153.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 19 | 28 | 0 | 0 | 0 |
19 | 64 | 28 | 0 | 0 | 0 |
28 | 28 | 54 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.3 | -1.8 | -9.7 | 0 | 0 | 0 |
-1.8 | 20.3 | -9.7 | 0 | 0 | 0 |
-9.7 | -9.7 | 28.7 | 0 | 0 | 0 |
0 | 0 | 0 | 54.6 | 0 | 0 |
0 | 0 | 0 | 0 | 54.6 | 0 |
0 | 0 | 0 | 0 | 0 | 50.2 |
Shear Modulus GV18 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.29 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.90 | 0.00 | 0.00 |
0.00 | 2.90 | 0.00 |
0.00 | 0.00 | 2.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.80 | 0.00 | 0.00 |
0.00 | 9.80 | 0.00 |
0.00 | 0.00 | 8.97 |
Polycrystalline dielectric constant
εpoly∞
2.89
|
Polycrystalline dielectric constant
εpoly
9.52
|
Refractive Index n1.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbNaS (mp-8799) | 0.1153 | 0.000 | 3 |
BaHCl (mp-23861) | 0.0851 | 0.000 | 3 |
CsNaTe (mp-5339) | 0.1627 | 0.000 | 3 |
SrClF (mp-22957) | 0.1346 | 0.000 | 3 |
BiOF (mp-23074) | 0.0839 | 0.016 | 3 |
Na2LiGaAs2 (mp-9722) | 0.4677 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.4184 | 0.000 | 4 |
K2NaInAs2 (mp-21510) | 0.5106 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.4075 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.5051 | 0.000 | 4 |
CaH2 (mp-23713) | 0.7376 | 0.000 | 2 |
SrH2 (mp-23714) | 0.7442 | 0.000 | 2 |
SrAl2 (mp-1071777) | 0.3692 | 0.013 | 2 |
Mg2Si (mp-1074652) | 0.6695 | 0.088 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cl F |
Final Energy/Atom-5.1371 eV |
Corrected Energy-30.8225 eV
-30.8225 eV = -30.8225 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)