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-1.582 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.718 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/mmm [139] |
Hall-I 4 2 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 245.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 245.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 355.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 285.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 273.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 355.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 300.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 285.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 263.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 285.6 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 285.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 355.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 327.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 136.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 285.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 257.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 355.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 273.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 327.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 218.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 327.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 285.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 273.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 136.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 218.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 273.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 355.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 273.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 285.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 245.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 273.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 164.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 273.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 95.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 136.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 355.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 136.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 285.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 136.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 136.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 16 | 20 | 0 | 0 | 0 |
16 | 79 | 20 | 0 | 0 | 0 |
20 | 20 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14 | -2 | -3.5 | 0 | 0 | 0 |
-2 | 14 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 16.7 | 0 | 0 | 0 |
0 | 0 | 0 | 59.3 | 0 | 0 |
0 | 0 | 0 | 0 | 59.3 | 0 |
0 | 0 | 0 | 0 | 0 | 48.4 |
Shear Modulus GV22 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.77 | -0.00 | -0.00 |
-0.00 | 9.77 | 0.00 |
-0.00 | 0.00 | 8.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
143.20 | -0.00 | -0.00 |
-0.00 | 143.20 | 0.00 |
-0.00 | 0.00 | 16.32 |
Polycrystalline dielectric constant
εpoly∞
9.36
|
Polycrystalline dielectric constant
εpoly
100.91
|
Refractive Index n3.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4As2O (mp-8299) | 0.0687 | 0.000 | 3 |
Sr4P2O (mp-8298) | 0.0330 | 0.000 | 3 |
Ca4As2O (mp-8789) | 0.1310 | 0.000 | 3 |
Ca4P2O (mp-5380) | 0.0555 | 0.000 | 3 |
Eu4As2O (mp-1077953) | 0.0703 | 0.000 | 3 |
LiLa4MnO8 (mp-770950) | 0.2321 | 0.069 | 4 |
LiLa4MnO8 (mp-769845) | 0.2549 | 0.069 | 4 |
LiLa4FeO8 (mp-769842) | 0.2935 | 0.069 | 4 |
LiLa4CoO8 (mp-767974) | 0.2816 | 0.026 | 4 |
LiLa4NiO8 (mp-19445) | 0.2015 | 0.011 | 4 |
Ti2B (mp-1071504) | 0.7163 | 0.715 | 2 |
SrLiLa3MnO8 (mp-779988) | 0.4141 | 0.025 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.4112 | 0.214 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.3587 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.4087 | 0.019 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.4323 | 0.044 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv As O |
Final Energy/Atom-4.6157 eV |
Corrected Energy-32.9966 eV
Uncorrected energy = -32.3096 eV
Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV
Corrected energy = -32.9966 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)