material
GeIr
ID:
mp-208
DOI:
10.17188/1196004
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density13.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn 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. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 205.4 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.1 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 68.5 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 235.3 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 319.6 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 127.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 120.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 215.4 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 255.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.4 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 114.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 159.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 159.8 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 60.4 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 35.9 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 68.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 60.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 82.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 91.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 201.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 182.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 251.1 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 159.8 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 114.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 179.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 60.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 304.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 205.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 107.7 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 322.3 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 152.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.0 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 213.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 221.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 221.6 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 85.1 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 205.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 141.0 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 123.5 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 287.2 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 164.7 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 182.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 221.6 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 22.8 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 287.2 |
| Te2W (mp-22693) | <1 0 1> | <0 1 0> | 205.4 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| AsRh (mp-22079) | 0.1715 | 0.003 | 2 |
| SbRh (mp-20619) | 0.2132 | 0.000 | 2 |
| FeAs (mp-427) | 0.2027 | 0.000 | 2 |
| FeP (mp-1005) | 0.1876 | 0.000 | 2 |
| CoP (mp-22270) | 0.1730 | 0.000 | 2 |
| Ni2GeP (mp-618929) | 0.7013 | 0.034 | 3 |
| LiNi9S10 (mp-676685) | 0.7241 | 0.101 | 3 |
| LiMoS2 (mp-30248) | 0.7153 | 0.022 | 3 |
| H2 (mp-570752) | 0.6367 | 0.000 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Ir |
Final Energy/Atom-7.0548 eV |
Corrected Energy-56.4384 eV
-56.4384 eV = -56.4384 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 636693
- 52126
- 76622
- 659789
Submitted by
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)