material

MgAlIr2

ID:

mp-865921

DOI:

10.17188/1311099


Material Details

Final Magnetic Moment
-0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.685 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
12.67 g/cm3

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

Decomposes To
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

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.5
Ge (mp-32) <1 0 0> <1 0 0> 0.000 298.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 258.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 258.9
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 224.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.017 149.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 211.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.017 258.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.017 258.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.020 298.9
C (mp-48) <0 0 1> <1 1 1> 0.022 194.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.030 211.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.038 194.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.045 258.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.051 298.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.053 261.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.053 258.9
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.062 258.9
BN (mp-984) <0 0 1> <1 0 0> 0.065 261.6
Mg (mp-153) <1 1 0> <1 1 0> 0.066 317.0
Cu (mp-30) <1 1 0> <1 1 0> 0.069 317.0
AlN (mp-661) <0 0 1> <1 0 0> 0.105 298.9
Au (mp-81) <1 0 0> <1 0 0> 0.107 298.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.136 64.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.142 317.0
Ni (mp-23) <1 1 0> <1 1 0> 0.143 52.8
Ni (mp-23) <1 1 1> <1 1 1> 0.144 64.7
Mg (mp-153) <1 1 1> <1 0 0> 0.155 149.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.166 186.8
GaN (mp-804) <1 1 0> <1 1 0> 0.166 317.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.187 186.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.191 194.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.197 186.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.202 149.5
GaN (mp-804) <1 0 1> <1 1 0> 0.206 264.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.207 158.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.208 194.2
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.211 258.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.213 149.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.214 323.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.217 194.2
GaN (mp-804) <1 0 0> <1 0 0> 0.217 186.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.228 264.2
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.237 258.9
Ag (mp-124) <1 0 0> <1 0 0> 0.238 298.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.275 261.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.285 298.9
C (mp-66) <1 0 0> <1 1 0> 0.302 264.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.306 261.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
318 124 124 0 0 0
124 318 124 0 0 0
124 124 318 0 0 0
0 0 0 115 0 0
0 0 0 0 115 0
0 0 0 0 0 115
Compliance Tensor Sij (10-12Pa-1)
4 -1.1 -1.1 0 0 0
-1.1 4 -1.1 0 0 0
-1.1 -1.1 4 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 8.7
Shear Modulus GV
108 GPa
Bulk Modulus KV
189 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Ir
Final Energy/Atom
-6.4536 eV
Corrected Energy
-25.8146 eV
-25.8146 eV = -25.8146 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)