Final Magnetic Moment20.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.845 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.248 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 ToBa(FeO2)2 + Fe2O3 |
Band Gap1.253 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.000 | 204.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.000 | 272.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.001 | 22.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.006 | 90.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.009 | 158.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.012 | 272.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.012 | 272.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.016 | 68.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.022 | 362.8 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 0.027 | 74.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.028 | 123.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.030 | 158.7 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 1> | 0.033 | 125.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.033 | 158.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.034 | 68.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.035 | 158.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.036 | 71.3 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 0.036 | 123.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.039 | 22.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.040 | 68.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.042 | 90.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.042 | 285.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.046 | 213.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.047 | 204.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.050 | 362.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.063 | 272.1 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.067 | 224.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.078 | 340.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.084 | 317.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.089 | 285.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.089 | 340.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.092 | 340.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.096 | 213.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.098 | 68.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.107 | 294.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.110 | 68.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.111 | 294.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.111 | 68.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.115 | 294.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.123 | 340.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.123 | 294.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.130 | 158.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.139 | 68.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.155 | 224.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.156 | 299.3 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.163 | 299.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.166 | 142.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.168 | 362.8 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.169 | 340.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.177 | 68.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 102 | 70 | 0 | 0 | 0 |
102 | 190 | 70 | 0 | 0 | 0 |
70 | 70 | 194 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -3.6 | -1.5 | 0 | 0 | 0 |
-3.6 | 7.8 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 21.1 | 0 | 0 |
0 | 0 | 0 | 0 | 21.1 | 0 |
0 | 0 | 0 | 0 | 0 | 22.8 |
Shear Modulus GV50 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ba_sv Fe_pv O |
Final Energy/Atom-6.3838 eV |
Corrected Energy-184.9075 eV
-184.9075 eV = -153.2115 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 9.8321 eV (MP Anion Correction)
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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)