Final Magnetic Moment0.999 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-1.817 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density6.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe3(BiO3)4 + GeO2 + Bi |
Band Gap0.667 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 238.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 239.1 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 111.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 244.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 159.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 136.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 239.1 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 243.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 239.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 244.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 195.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 238.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 244.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 195.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 195.4 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 229.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 317.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 317.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 238.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 238.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 158.8 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 223.5 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 241.9 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 114.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 238.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 229.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 244.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 195.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 317.5 |
CdTe (mp-406) | <1 0 0> | <1 -1 -1> | 223.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 239.1 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 139.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 238.1 |
MgO (mp-1265) | <1 0 0> | <0 1 -1> | 162.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 317.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 -1 -1> | 111.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 158.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 195.4 |
C (mp-66) | <1 0 0> | <0 1 -1> | 244.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 159.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 244.6 |
Mg (mp-153) | <1 0 1> | <1 -1 0> | 243.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 239.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 244.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 195.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 159.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 -1 -1> | 223.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2V2O5 (mp-780306) | 0.7486 | 0.099 | 3 |
Na2Ti2O5 (mp-762058) | 0.7186 | 0.031 | 3 |
Hg2SeO5 (mp-30123) | 0.7455 | 0.000 | 3 |
Cu4As2O9 (mp-559159) | 0.7211 | 0.020 | 3 |
LiFe2(PO4)2 (mp-768329) | 0.6972 | 0.056 | 4 |
LiFe2Si2O7 (mp-780866) | 0.6827 | 0.057 | 4 |
LiSiBiO4 (mp-863408) | 0.7087 | 0.063 | 4 |
Cr4Si2Cl2O7 (mp-567043) | 0.7049 | 0.000 | 4 |
Cr4Si2Br2O7 (mp-566007) | 0.6988 | 0.000 | 4 |
Li5Mn2P2(CO7)2 (mp-770047) | 0.7003 | 0.036 | 5 |
Li11Sc7Ti(PO4)12 (mp-695286) | 0.7297 | 0.637 | 5 |
KLiMnPCO7 (mp-764256) | 0.6729 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Bi O |
Final Energy/Atom-6.0565 eV |
Corrected Energy-227.4283 eV
-227.4283 eV = -211.9779 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction)
|
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)