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-2.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgVBiO5 + MgO |
Band Gap3.191 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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) | <0 0 1> | <1 0 0> | 207.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 220.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 221.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 207.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 132.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 110.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 310.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 310.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 246.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 82.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 246.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 177.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 221.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 164.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 310.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 132.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 110.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 132.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 246.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 310.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 221.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 265.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 100.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 260.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 207.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 265.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 177.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 354.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 310.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 310.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 220.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 177.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 354.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 246.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 246.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 132.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 82.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 69.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 44.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 221.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 69.3 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 221.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 100.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 221.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 132.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 82.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 354.4 |
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 |
---|---|---|---|
Mg2BiPO6 (mvc-16516) | 0.1654 | 0.001 | 4 |
Mg2VBiO6 (mvc-16575) | 0.0035 | 0.008 | 4 |
Mg2BiPO6 (mp-555257) | 0.1654 | 0.001 | 4 |
Mg2BiAsO6 (mp-561518) | 0.1342 | 0.000 | 4 |
Mg2VBiO6 (mp-25722) | 0.3836 | 0.007 | 4 |
V2Ge2O7 (mp-761294) | 0.6440 | 0.018 | 3 |
V2Zn2O7 (mp-19707) | 0.5817 | 0.000 | 3 |
Mn4(PO4)3 (mp-540071) | 0.6416 | 0.035 | 3 |
Al2Si2O7 (mp-755043) | 0.5822 | 0.020 | 3 |
MnPO4 (mp-772265) | 0.5632 | 0.031 | 3 |
Li4V5CuClO15 (mp-769746) | 0.7429 | 0.059 | 5 |
Ga2P3H12(NO4)3 (mp-758916) | 0.7181 | 0.004 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Mg_pv V_pv Bi O |
Final Energy/Atom-6.5333 eV |
Corrected Energy-142.4584 eV
-142.4584 eV = -130.6669 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)