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-3.648 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaZrO3 |
Band Gap3.118 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/mcm [140] |
Hall-I 4 2c |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 251.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 287.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 215.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 323.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 179.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 125.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 307.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 204.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 287.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 323.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 107.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 251.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 323.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 256.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 287.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 36.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 51.2 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 256.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 204.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 161.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 289.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 62.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 62.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 179.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 287.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 179.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 107.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 161.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 179.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 187.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 256.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 51.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 107.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 359.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 287.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 107.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 256.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 179.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 251.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 143.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 204.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 307.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
248 | 84 | 84 | 0 | 0 | 0 |
84 | 248 | 84 | 0 | 0 | 0 |
84 | 84 | 290 | 0 | 0 | 0 |
0 | 0 | 0 | 80 | 0 | 0 |
0 | 0 | 0 | 0 | 80 | 0 |
0 | 0 | 0 | 0 | 0 | 102 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -1.3 | -1 | 0 | 0 | 0 |
-1.3 | 4.8 | -1 | 0 | 0 | 0 |
-1 | -1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 12.5 | 0 | 0 |
0 | 0 | 0 | 0 | 12.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.8 |
Shear Modulus GV88 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR87 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH143 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrTiO3 (mp-4651) | 0.0619 | 0.000 | 3 |
CsPbBr3 (mp-1014168) | 0.2369 | 0.009 | 3 |
CaSiO3 (mp-3387) | 0.1659 | 0.241 | 3 |
CaSiO3 (mp-3382) | 0.1947 | 0.244 | 3 |
LaAlO3 (mp-1080080) | 0.1893 | 0.001 | 3 |
Sr2FeMoO6 (mp-905403) | 0.1526 | 0.183 | 4 |
Sr2TaGaO6 (mp-12427) | 0.2754 | 0.000 | 4 |
Ba2HoTaO6 (mp-13000) | 0.2836 | 0.000 | 4 |
Sr2MgOsO6 (mp-1078180) | 0.1366 | 0.000 | 4 |
Sr2TiMoO6 (mp-1078580) | 0.1830 | 0.028 | 4 |
Fe2O3 (mp-1068212) | 0.6916 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.7039 | 0.929 | 2 |
Fe4P (mp-20885) | 0.7033 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.7039 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.7039 | 0.067 | 2 |
NaSr8NdTi10O30 (mp-695470) | 0.3076 | 0.011 | 5 |
NaSr2LaTi4O12 (mp-694876) | 0.2858 | 0.013 | 5 |
NaSr3LaTi5O15 (mp-40830) | 0.3811 | 0.000 | 5 |
NaSr3NdTi5O15 (mp-703275) | 0.3938 | 0.017 | 5 |
NaSr9Fe5(MoO6)5 (mp-706231) | 0.3697 | 0.020 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4418 | 0.065 | 6 |
Explore more synthesis descriptions for materials of composition BaZrO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Zr_sv O |
Final Energy/Atom-8.2889 eV |
Corrected Energy-87.0109 eV
Uncorrected energy = -82.8889 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -87.0109 eV
|
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)