material

HfIr3

ID:

mp-2126

DOI:

10.17188/1196530


Tags: Hafnium iridium (1/3)

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
-0.799 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
20.07 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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 ↑ ↓

  • 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.004 141.7
InP (mp-20351) <1 1 0> <1 1 0> 0.004 200.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.005 157.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.013 78.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.018 244.9
CdS (mp-672) <1 1 0> <1 1 0> 0.054 200.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.066 188.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.067 63.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.096 267.7
C (mp-66) <1 1 0> <1 1 0> 0.108 200.4
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.128 327.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.155 63.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.173 244.9
AlN (mp-661) <0 0 1> <1 1 1> 0.174 109.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.179 66.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.203 63.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.205 190.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.221 109.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.237 44.5
CdS (mp-672) <1 0 0> <1 1 0> 0.237 200.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.243 109.1
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.255 356.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.282 54.5
C (mp-66) <1 0 0> <1 0 0> 0.311 63.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.316 236.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.330 133.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.336 78.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.339 133.6
GaN (mp-804) <0 0 1> <1 1 1> 0.354 27.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.364 31.5
C (mp-48) <0 0 1> <1 1 1> 0.373 109.1
Cu (mp-30) <1 1 0> <1 1 0> 0.378 200.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.402 267.2
BN (mp-984) <1 0 1> <1 1 0> 0.442 178.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.442 15.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.446 141.7
GaN (mp-804) <1 1 0> <1 1 0> 0.453 89.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.455 78.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.460 314.9
CdS (mp-672) <0 0 1> <1 1 1> 0.466 109.1
Au (mp-81) <1 0 0> <1 0 0> 0.469 141.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.472 251.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.487 200.4
Au (mp-81) <1 1 0> <1 1 0> 0.513 200.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.513 289.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.522 44.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.531 44.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.544 63.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.556 63.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.563 78.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
398 215 215 0 0 0
215 398 215 0 0 0
215 215 398 0 0 0
0 0 0 206 0 0
0 0 0 0 206 0
0 0 0 0 0 206
Compliance Tensor Sij (10-12Pa-1)
4 -1.4 -1.4 0 0 0
-1.4 4 -1.4 0 0 0
-1.4 -1.4 4 0 0 0
0 0 0 4.8 0 0
0 0 0 0 4.8 0
0 0 0 0 0 4.8
Shear Modulus GV
160 GPa
Bulk Modulus KV
276 GPa
Shear Modulus GR
137 GPa
Bulk Modulus KR
276 GPa
Shear Modulus GVRH
149 GPa
Bulk Modulus KVRH
276 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Ir
Final Energy/Atom
-9.9377 eV
Corrected Energy
-39.7509 eV
-39.7509 eV = -39.7509 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638580
  • 104212
  • 104213

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)