material

Mg3Ir

ID:

mp-30739

DOI:

10.17188/1205099


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
Unknown
Formation Energy / Atom
-0.326 eV

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

Energy Above Hull / Atom
0.015 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
5.84 g/cm3

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

Decomposes To
Mg3Ir
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%)

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> 0.000 163.3
GaTe (mp-542812) <1 0 1> <1 1 0> 0.012 197.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 163.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.014 235.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.016 344.8
Mg (mp-153) <0 0 1> <1 1 0> 0.017 131.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.025 131.7
WS2 (mp-224) <0 0 1> <1 1 0> 0.025 131.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.027 131.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.029 127.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.030 266.1
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.046 136.6
Au (mp-81) <1 1 0> <1 1 0> 0.047 197.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.048 342.1
Mg (mp-153) <1 0 1> <0 0 1> 0.050 381.1
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.051 263.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.052 263.3
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.055 152.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.057 145.2
Mg (mp-153) <1 1 0> <1 1 0> 0.058 263.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.058 329.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.060 127.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.061 290.3
Mg (mp-153) <1 0 0> <1 0 0> 0.061 266.1
GaN (mp-804) <1 1 0> <1 1 0> 0.063 263.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.063 163.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.065 131.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.069 190.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.072 272.2
AlN (mp-661) <1 1 0> <1 1 0> 0.073 329.2
BN (mp-984) <1 1 0> <1 0 0> 0.077 266.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.080 127.0
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.086 136.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.089 197.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.091 290.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.102 131.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.110 190.0
AlN (mp-661) <0 0 1> <0 0 1> 0.110 163.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.113 228.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.119 131.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.125 290.3
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.126 308.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.127 266.1
AlN (mp-661) <1 0 0> <0 0 1> 0.129 235.9
CdS (mp-672) <1 0 0> <1 0 0> 0.137 114.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.137 127.0
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.145 308.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.152 329.2
Al (mp-134) <1 1 1> <0 0 1> 0.158 344.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.163 90.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 75 39 0 0 0
75 121 39 0 0 0
39 39 145 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
13.8 -8.1 -1.5 0 0 0
-8.1 13.8 -1.5 0 0 0
-1.5 -1.5 7.7 0 0 0
0 0 0 41.2 0 0
0 0 0 0 41.2 0
0 0 0 0 0 43.7
Shear Modulus GV
30 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ir Mg_pv
Final Energy/Atom
-3.7374 eV
Corrected Energy
-29.8995 eV
-29.8995 eV = -29.8995 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104494

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)