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-0.472 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density7.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaZn13 + Ba2Bi3 + Bi |
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 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.000 | 197.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.002 | 109.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.002 | 43.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.006 | 131.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.006 | 43.8 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.009 | 227.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.012 | 21.9 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.013 | 227.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.017 | 241.2 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.022 | 328.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.025 | 285.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.029 | 328.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.030 | 87.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.030 | 109.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.031 | 328.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.033 | 153.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.033 | 153.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.036 | 231.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.043 | 43.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.044 | 175.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.046 | 328.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.047 | 175.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.052 | 109.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.053 | 306.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.064 | 175.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.078 | 328.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.080 | 21.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.080 | 175.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.081 | 87.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.082 | 350.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.094 | 175.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.097 | 241.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.106 | 285.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.106 | 306.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.113 | 306.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.118 | 175.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.122 | 306.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.128 | 350.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.131 | 175.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.132 | 109.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.132 | 43.8 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.141 | 197.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.145 | 197.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.171 | 328.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.187 | 350.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.188 | 197.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.201 | 285.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.211 | 285.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.212 | 263.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.219 | 109.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 26 | 20 | 0 | 0 | 0 |
26 | 69 | 20 | 0 | 0 | 0 |
20 | 20 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.5 | -4.7 | -7.8 | 0 | 0 | 0 |
-4.7 | 18.5 | -7.8 | 0 | 0 | 0 |
-7.8 | -7.8 | 36.9 | 0 | 0 | 0 |
0 | 0 | 0 | 60.3 | 0 | 0 |
0 | 0 | 0 | 0 | 60.3 | 0 |
0 | 0 | 0 | 0 | 0 | 33.4 |
Shear Modulus GV20 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmCuP2 (mp-8287) | 0.2512 | 0.000 | 3 |
BaCdBi2 (mp-30426) | 0.3331 | 0.000 | 3 |
BaMnSb2 (mp-29206) | 0.3658 | 0.341 | 3 |
SrMnBi2 (mp-29207) | 0.3613 | 0.104 | 3 |
BaMnBi2 (mp-1079799) | 0.3292 | 0.533 | 3 |
ZrCuSiP (mp-20588) | 0.7075 | 0.000 | 4 |
KEu(CuTe2)2 (mp-624928) | 0.7006 | 0.017 | 4 |
U2Cu2As3O (mp-572929) | 0.6356 | 0.000 | 4 |
SrAgSF (mp-1078562) | 0.6933 | 0.005 | 4 |
ThAgPO (mp-1079993) | 0.6586 | 0.010 | 4 |
Bi3O2 (mp-1022722) | 0.7225 | 0.125 | 2 |
Ce8Fe8As8O7F (mp-705511) | 0.7365 | 0.099 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Zn Bi |
Final Energy/Atom-3.2102 eV |
Corrected Energy-25.6818 eV
Uncorrected energy = -25.6818 eV
Corrected energy = -25.6818 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)