#### Material Details

##### Final Magnetic Moment
0.011 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

NM
##### Formation Energy / Atom
-0.357 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

##### Energy Above Hull / Atom
0.000 eV

The 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.

##### Density
12.45 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Stable
##### Band Gap
0.000 eV

In 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.

#### Space Group

C2/m [12]
-C 2y
2/m
##### Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

#### X-Ray Diffraction

• Cu
• Ag
• Mo
• Fe

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%)

#### Elasticity

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.

### Calculation Summary

#### Structure Optimization

GGA
520 eV
None
--
##### Pseudopotentials
VASP PAW: Mg_pv Ir
-6.3006 eV
##### Corrected Energy
-157.5152 eV
-157.5152 eV = -157.5152 eV (uncorrected energy)

#### Detailed input parameters and outputs for all calculations

##### Submitted by

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)