material

MgIr2

ID:

mp-11883

DOI:

10.17188/1188448


Tags: Magnesium iridium (1/2)

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
Unknown
Formation Energy / Atom
-0.278 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
13.65 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 23.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.014 305.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.015 94.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.016 70.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.018 164.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.020 23.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.027 305.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 282.4
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.028 308.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.028 152.6
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.028 220.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.032 305.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.037 141.2
BN (mp-984) <0 0 1> <0 0 1> 0.056 70.6
TiO2 (mp-390) <1 0 1> <1 0 1> 0.059 199.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.062 117.6
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.064 349.7
C (mp-48) <0 0 1> <0 0 1> 0.074 164.7
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.089 249.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.089 199.8
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.107 99.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.107 249.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.112 211.8
AlN (mp-661) <1 1 1> <1 0 1> 0.148 199.8
NaCl (mp-22862) <1 1 0> <1 1 1> 0.149 319.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.154 228.9
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.155 299.7
Mg (mp-153) <1 0 0> <1 0 0> 0.155 132.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.158 308.4
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.162 319.4
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.168 308.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.169 199.8
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.170 249.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.170 305.9
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.180 319.4
GaN (mp-804) <1 1 0> <1 0 0> 0.184 88.1
C (mp-48) <1 1 0> <1 0 0> 0.185 132.2
GaN (mp-804) <1 0 1> <1 0 0> 0.188 132.2
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.196 319.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.196 141.2
Mg (mp-153) <0 0 1> <0 0 1> 0.196 164.7
InP (mp-20351) <1 0 0> <1 1 1> 0.198 319.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.203 220.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.204 258.8
CdS (mp-672) <1 0 1> <1 0 0> 0.206 132.2
C (mp-66) <1 1 0> <1 0 1> 0.217 249.8
ZnO (mp-2133) <1 1 1> <1 0 1> 0.218 249.8
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.222 319.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.229 264.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
317 158 124 -0 0 0
158 317 124 -0 -0 0
124 124 321 0 0 0
-0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 -0 0 80
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.8 -1 0 0 0
-1.8 4.5 -1 0 0 0
-1 -1 3.9 0 0 0
0 0 0 31.2 0 0
0 0 0 0 31.2 0
0 0 0 0 0 12.5
Shear Modulus GV
65 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
1.36
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ir
Final Energy/Atom
-6.7206 eV
Corrected Energy
-80.6471 eV
-80.6471 eV = -80.6471 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 414084

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)