material

MgGeIr2

ID:

mp-865160

DOI:

10.17188/1310458


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
-0.327 eV

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

Energy Above Hull / Atom
0.012 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
13.74 g/cm3

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

Decomposes To
Ge5Ir4 + MgIr2 + MgIr
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 65.5
BN (mp-984) <0 0 1> <1 1 1> 0.001 65.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.001 65.5
GaN (mp-804) <1 1 0> <1 1 0> 0.002 321.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 151.4
Cu (mp-30) <1 0 0> <1 0 0> 0.002 340.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.002 196.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.002 160.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.003 196.6
AlN (mp-661) <0 0 1> <1 1 1> 0.005 262.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.006 189.2
Mg (mp-153) <1 1 1> <1 0 0> 0.011 151.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.021 189.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.025 151.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.033 196.6
Al (mp-134) <1 1 1> <1 1 1> 0.033 196.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.040 264.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.042 264.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.045 189.2
C (mp-66) <1 0 0> <1 1 0> 0.046 267.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.049 264.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.051 264.9
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.053 262.2
GaN (mp-804) <1 0 1> <1 1 0> 0.054 267.6
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.057 262.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.059 196.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.070 262.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.070 151.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.070 214.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.076 264.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.077 262.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.077 151.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.079 189.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.091 37.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.092 65.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.092 53.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.097 227.0
Mg (mp-153) <1 1 0> <1 1 0> 0.099 321.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.111 302.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.113 37.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.113 65.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.114 53.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.116 262.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.124 214.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.135 65.5
Si (mp-149) <1 0 0> <1 0 0> 0.139 151.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.150 151.4
Ge (mp-32) <1 0 0> <1 0 0> 0.153 302.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.154 189.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.156 262.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 132 132 0 0 0
132 290 132 0 0 0
132 132 290 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.5 -1.5 0 0 0
-1.5 4.8 -1.5 0 0 0
-1.5 -1.5 4.8 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 12.3
Shear Modulus GV
80 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
Yb3V (mp-979942) 0.0000 0.453 2
PrW3 (mp-975787) 0.0000 0.774 2
NaTm3 (mp-976863) 0.0000 0.325 2
RbAl (mp-975530) 0.0000 0.658 2
Li3Ga (mp-976023) 0.0000 0.011 2
Mg2RhPt (mp-864940) 0.0000 0.000 3
YErRh2 (mp-980645) 0.0000 0.010 3
ZrCdAu2 (mp-977462) 0.0000 0.000 3
NpGaRh2 (mp-864608) 0.0000 0.173 3
Sc2ZnIr (mp-867233) 0.0000 0.000 3
He (mp-23158) 0.0000 0.000 1
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ge_d Ir
Final Energy/Atom
-6.3157 eV
Corrected Energy
-25.2628 eV
-25.2628 eV = -25.2628 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)