material

HfIr

ID:

mp-1002122

DOI:

10.17188/1274587


Tags: High pressure experimental phase Hafnium iridium (1/1)

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
-0.879 eV

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

Energy Above Hull / Atom
0.059 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
17.37 g/cm3

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

Decomposes To
HfIr
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
Pm3m [221]
Hall
-P 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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 74.8
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 237.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 122.1
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 122.1
AlN (mp-661) <1 0 0> <1 0 0> 140.3
AlN (mp-661) <1 0 1> <1 0 0> 248.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 269.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 122.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 259.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 213.7
AlN (mp-661) <0 0 1> <1 1 1> 74.8
AlN (mp-661) <1 1 0> <1 1 0> 167.9
AlN (mp-661) <1 1 1> <1 0 0> 291.4
GaAs (mp-2534) <1 0 0> <1 0 0> 140.3
GaAs (mp-2534) <1 1 0> <1 1 0> 45.8
GaAs (mp-2534) <1 1 1> <1 1 1> 56.1
GaN (mp-804) <1 0 1> <1 1 0> 76.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 259.0
KCl (mp-23193) <1 0 0> <1 0 0> 43.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 194.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 167.9
GaN (mp-804) <0 0 1> <1 0 0> 54.0
GaN (mp-804) <1 0 0> <1 0 0> 86.3
GaN (mp-804) <1 1 0> <1 1 0> 167.9
GaN (mp-804) <1 1 1> <1 1 0> 320.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 291.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 167.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 137.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 237.4
KCl (mp-23193) <1 1 0> <1 1 0> 61.0
KCl (mp-23193) <1 1 1> <1 1 1> 74.8
DyScO3 (mp-31120) <0 1 0> <1 1 1> 224.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 259.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 45.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 226.6
InAs (mp-20305) <1 0 0> <1 0 0> 183.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 56.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 86.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 45.8
DyScO3 (mp-31120) <0 0 1> <1 1 1> 224.3
DyScO3 (mp-31120) <1 1 0> <1 1 1> 186.9
DyScO3 (mp-31120) <1 1 1> <1 0 0> 291.4
InAs (mp-20305) <1 1 0> <1 1 0> 167.9
ZnSe (mp-1190) <1 0 0> <1 1 1> 168.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 45.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 226.6
CdS (mp-672) <0 0 1> <1 1 1> 130.8
CdS (mp-672) <1 0 0> <1 1 0> 228.9
Te2W (mp-22693) <0 1 0> <1 0 0> 312.9
Te2W (mp-22693) <0 1 1> <1 0 0> 226.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 206 206 0 0 0
206 192 206 0 0 0
206 206 192 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
-47.6 24.6 24.6 0 0 0
24.6 -47.6 24.6 0 0 0
24.6 24.6 -47.6 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
44 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
-20 GPa
Bulk Modulus KR
202 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
-16.14
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyYHg2 (mp-971799) 0.0000 0.005 3
Si2HgTe (mp-631331) 0.0000 0.731 3
NpSnRh2 (mp-864834) 0.0000 0.138 3
TmCdPd2 (mp-865982) 0.0000 0.000 3
ErSnRu2 (mp-866285) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
CeHg (mp-702) 0.0000 0.000 2
TmCu (mp-985) 0.0000 0.000 2
SrCd (mp-30496) 0.0000 0.000 2
DyAs (mp-1010161) 0.0000 0.480 2
CeZn (mp-986) 0.0000 0.037 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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: Hf_pv Ir
Final Energy/Atom
-10.2883 eV
Corrected Energy
-20.5766 eV
-20.5766 eV = -20.5766 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 185632
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium iridium (1/1)

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)