material

Ge7Ir3

ID:

mp-505780

DOI:

10.17188/1262751


Tags: Iridium germanide (3/7)

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
-0.263 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
10.58 g/cm3

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

Decomposes To
Stable
Band Gap
0.134 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 77.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 109.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 154.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 77.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 109.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.006 309.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.006 77.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 109.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.024 309.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.028 218.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.035 309.6
Ni (mp-23) <1 0 0> <1 0 0> 0.036 309.6
Ag (mp-124) <1 0 0> <1 0 0> 0.037 154.8
Ag (mp-124) <1 1 0> <1 1 0> 0.037 218.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.056 232.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.067 232.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.070 77.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.070 134.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.070 109.5
C (mp-66) <1 1 0> <1 1 0> 0.082 109.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.122 77.4
Au (mp-81) <1 0 0> <1 0 0> 0.122 154.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.122 109.5
Au (mp-81) <1 1 0> <1 1 0> 0.123 218.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.144 309.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.145 77.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.146 109.5
Cu (mp-30) <1 1 0> <1 1 0> 0.174 109.5
BN (mp-984) <0 0 1> <1 1 0> 0.185 109.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.269 154.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.284 134.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.330 154.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.366 77.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.367 109.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.389 154.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.480 309.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.623 154.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.675 309.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.808 232.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.841 232.2
InP (mp-20351) <1 0 0> <1 0 0> 0.898 309.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.972 232.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.981 218.9
Si (mp-149) <1 0 0> <1 0 0> 1.050 154.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 1.078 154.8
Ge (mp-32) <1 0 0> <1 0 0> 1.086 309.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 1.211 309.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 1.428 109.5
C (mp-48) <0 0 1> <1 0 0> 1.429 232.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 88 88 0 0 0
88 255 88 0 0 0
88 88 255 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.2 -1.2 0 0 0
-1.2 4.8 -1.2 0 0 0
-1.2 -1.2 4.8 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
84 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Ir Ge_d
Final Energy/Atom
-6.1593 eV
Corrected Energy
-123.1850 eV
-123.1850 eV = -123.1850 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53656

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)