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-0.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa(AlSi)2 |
Band Gap0.000 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 ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.008 | 71.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.009 | 214.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.011 | 153.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.014 | 153.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.017 | 161.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.018 | 161.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.018 | 196.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.021 | 76.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.022 | 228.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.025 | 143.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.025 | 35.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.030 | 35.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.031 | 375.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.037 | 153.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.038 | 230.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.039 | 57.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.040 | 271.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.043 | 285.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.048 | 339.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.053 | 307.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.070 | 71.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.072 | 125.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.076 | 17.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.078 | 228.6 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.083 | 161.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.091 | 268.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.095 | 89.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.095 | 196.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.098 | 153.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.104 | 153.5 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.105 | 108.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.106 | 214.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.111 | 304.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.113 | 76.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.115 | 339.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.116 | 89.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.117 | 230.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.118 | 286.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.120 | 271.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.120 | 161.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.125 | 232.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.128 | 357.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.129 | 357.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.131 | 217.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.133 | 196.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.135 | 89.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.144 | 71.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.149 | 307.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 0.149 | 228.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.151 | 232.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 39 | 36 | 0 | 0 | 0 |
39 | 88 | 36 | 0 | 0 | 0 |
36 | 36 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.3 | -1.1 | -18.2 | 0 | 0 | 0 |
-1.1 | 19.3 | -18.2 | 0 | 0 | 0 |
-18.2 | -18.2 | 64 | 0 | 0 | 0 |
0 | 0 | 0 | 32.5 | 0 | 0 |
0 | 0 | 0 | 0 | 32.5 | 0 |
0 | 0 | 0 | 0 | 0 | 25.1 |
Shear Modulus GV27 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy2.81 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(CrAs)2 (mp-570031) | 0.1159 | 0.060 | 3 |
Sr(PRh)2 (mp-8581) | 0.1221 | 0.000 | 3 |
Eu(CoP)2 (mp-20038) | 0.2028 | 0.000 | 3 |
Ba(AlGe)2 (mp-31059) | 0.1502 | 0.004 | 3 |
Eu(CrAs)2 (mp-1068248) | 0.1883 | 0.078 | 3 |
KLiZnS2 (mp-774907) | 0.5050 | 0.000 | 4 |
SrBiClO2 (mp-547244) | 0.6815 | 0.000 | 4 |
KLiMnS2 (mp-753940) | 0.4798 | 0.000 | 4 |
BiPbClO2 (mp-23084) | 0.5285 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Al Si |
Final Energy/Atom-4.3412 eV |
Corrected Energy-21.7061 eV
-21.7061 eV = -21.7061 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)