material

Ge4Ir
ID:

mp-489
DOI:

10.17188/1208468

Tags: Iridium germanide (1/4)

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.179 eV

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

Energy Above Hull / Atom
0.004 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
8.87 g/cm3

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

Decomposes To
Ge7Ir3 + Ge
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
P3121 [152]
Hall
P 31 2"
Point Group
32
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 53655 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.007 240.6
CdS (mp-672) <0 0 1> <0 0 1> 0.008 137.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 240.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 240.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.017 248.6
GaN (mp-804) <0 0 1> <0 0 1> 0.022 240.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.033 248.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.035 198.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.035 309.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.036 171.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.040 137.5
BN (mp-984) <0 0 1> <0 0 1> 0.040 103.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.044 99.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.048 309.3
Si (mp-149) <1 0 0> <0 0 1> 0.048 240.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.052 240.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.054 99.5
MgO (mp-1265) <1 0 0> <1 0 1> 0.070 181.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.077 240.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.078 240.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.079 240.6
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.085 181.3
Mg (mp-153) <1 1 1> <0 0 1> 0.092 240.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.095 137.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.102 181.3
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.102 241.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.105 258.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.113 241.8
Mg (mp-153) <1 1 0> <0 0 1> 0.116 171.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.118 274.9
AlN (mp-661) <0 0 1> <0 0 1> 0.126 34.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.131 274.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.131 240.6
Mg (mp-153) <1 0 1> <1 0 0> 0.132 149.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.144 86.1
CdSe (mp-2691) <1 1 0> <0 0 1> 0.147 274.9
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.147 302.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.165 240.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.168 86.1
BN (mp-984) <1 1 1> <1 1 0> 0.168 172.3
Al (mp-134) <1 0 0> <1 0 1> 0.171 241.8
Cu (mp-30) <1 1 0> <0 0 1> 0.179 274.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.183 103.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.189 86.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.192 240.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.197 309.3
WS2 (mp-224) <1 0 0> <1 0 1> 0.201 181.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.207 86.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.214 172.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.216 248.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
174 78 66 12 0 0
78 174 66 -12 0 0
66 66 210 0 0 0
12 -12 0 64 0 0
0 0 0 0 64 12
0 0 0 0 12 48
Compliance Tensor Sij (10-12Pa-1)
7.8 -3.1 -1.5 -2.1 0 0
-3.1 7.8 -1.5 2.1 0 0
-1.5 -1.5 5.7 0 0 0
-2.1 2.1 0 16.3 0 0
0 0 0 0 16.3 -4.2
0 0 0 0 -4.2 21.8
Shear Modulus GV
59 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ce5AgS8 (mp-675643) 0.6975 0.033 3
Bi2OF4 (mp-753309) 0.6658 0.012 3
La5AgS8 (mp-37478) 0.7022 0.024 3
BaSrI4 (mp-754199) 0.6023 0.042 3
Pr3NF6 (mp-33319) 0.6820 0.057 3
Sn4Ir (mp-31277) 0.6413 0.000 2
Sn4Pd (mp-2128) 0.6721 0.000 2
Mg2Si3 (mp-1073065) 0.6988 0.187 2
Mg4Si3 (mp-1074292) 0.6696 0.143 2
Sn4Ir (mp-1080586) 0.6303 0.007 2
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: Ge_d Ir
Final Energy/Atom
-5.6411 eV
Corrected Energy
-84.6165 eV
-84.6165 eV = -84.6165 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 53655
Submitted by
User remarks:
  • Iridium germanide (1/4)

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)