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-1.792 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaI2 |
Band Gap3.049 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 48.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 146.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 243.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 243.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 341.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 243.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 243.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 223.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 341.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 195.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 223.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 292.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 84.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 341.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 243.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 178.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 253.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 223.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 341.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 341.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 195.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 253.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 292.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 341.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 223.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 178.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 97.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 253.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 223.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 48.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 146.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 74.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 223.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 243.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 74.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 48.8 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 243.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 146.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 341.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 341.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 341.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 253.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 97.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 223.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 48.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 253.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
31 | 21 | 15 | 0 | 0 | 0 |
21 | 31 | 15 | 0 | 0 | 0 |
15 | 15 | 28 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
63.2 | -35.0 | -15.5 | 0 | 0 | -0.0 |
-35.0 | 63.2 | -15.5 | 0 | 0 | -0.0 |
-15.5 | -15.5 | 53.0 | 0 | 0 | 0.0 |
0 | 0 | 0 | 93.3 | -0.0 | 0 |
0 | 0 | 0 | -0.0 | 93.3 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 0 | 196.4 |
Shear Modulus GV8 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy0.62 |
Poisson's Ratio0.34 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.66770 | -0.66770 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.66770 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.94427 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.39 | -0.00 | 0.00 |
-0.00 | 4.39 | 0.00 |
0.00 | 0.00 | 4.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.52 | -0.00 | 0.00 |
-0.00 | 14.52 | 0.00 |
0.00 | 0.00 | 24.59 |
Polycrystalline dielectric constant
εpoly∞
4.34
|
Polycrystalline dielectric constant
εpoly
17.88
|
Refractive Index n2.08 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbSnRh (mp-11973) | 0.0467 | 0.000 | 3 |
CrAsRh (mp-15683) | 0.1092 | 0.330 | 3 |
YbSnIr (mp-1079709) | 0.0777 | 0.000 | 3 |
USnPt (mp-1080562) | 0.1201 | 0.151 | 3 |
TiFeAs (mp-1095148) | 0.1393 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.4181 | 0.000 | 4 |
Mg3Al9FeSi5 (mp-7062) | 0.5902 | 0.006 | 4 |
LiYb2InGe2 (mp-977355) | 0.6080 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6107 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.3412 | 0.088 | 4 |
Fe2P (mp-778) | 0.2581 | 0.000 | 2 |
BaCl2 (mp-567680) | 0.1070 | 0.030 | 2 |
CeSe2 (mp-1021484) | 0.2275 | 0.019 | 2 |
US2 (mp-2849) | 0.2774 | 0.091 | 2 |
Ni2P (mp-21167) | 0.2160 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv I |
Final Energy/Atom-3.4480 eV |
Corrected Energy-31.0316 eV
-31.0316 eV = -31.0316 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)