material

Mg3Ir

ID:

mp-568419

DOI:

10.17188/1274429


Tags: Iridium magnesium (1/3)

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
-0.341 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
5.88 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
P63cm [185]
Hall
P 6c 2
Point Group
6mm
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.001 163.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.015 163.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.016 261.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.018 217.6
Mg (mp-153) <0 0 1> <1 0 0> 0.020 130.9
GaTe (mp-542812) <1 0 1> <1 0 0> 0.021 196.3
Mg (mp-153) <1 1 0> <1 0 0> 0.026 261.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.031 163.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.034 226.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.048 217.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.057 130.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.058 130.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.058 130.9
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.058 261.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.068 130.9
Ag (mp-124) <1 1 0> <1 0 0> 0.077 196.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.077 261.7
Au (mp-81) <1 1 0> <1 0 0> 0.081 196.3
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.089 251.4
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.091 130.9
AlN (mp-661) <0 0 1> <0 0 1> 0.092 163.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.095 163.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.097 327.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.099 130.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.101 327.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.106 196.3
GaN (mp-804) <1 1 0> <1 0 0> 0.106 261.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.115 130.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.116 327.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.129 130.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.132 327.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.132 327.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.142 130.9
BN (mp-984) <1 0 1> <0 0 1> 0.160 217.6
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.161 130.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.162 217.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.167 272.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.175 196.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.177 327.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.184 272.0
Ni (mp-23) <1 1 0> <1 0 0> 0.198 261.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.204 163.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.208 261.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.212 130.9
C (mp-48) <1 0 0> <1 0 0> 0.212 196.3
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.217 226.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.228 326.4
C (mp-48) <1 1 0> <1 0 1> 0.231 170.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.231 226.7
AlN (mp-661) <1 1 1> <1 0 0> 0.243 261.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 59 47 0 0 0
59 123 47 0 0 0
47 47 129 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
11.2 -4.4 -2.4 0 0 0
-4.4 11.2 -2.4 0 0 0
-2.4 -2.4 9.6 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 31.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ir
Final Energy/Atom
-3.7528 eV
Corrected Energy
-90.0679 eV
-90.0679 eV = -90.0679 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106871

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)