material

Zn(BIr)2

ID:

mp-28786

DOI:

10.17188/1202840


Tags: Zinc iridium boride (1/2/2)

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
-0.298 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
13.73 g/cm3

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

Decomposes To
Stable
Band Gap
0.041 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
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:
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> <0 0 1> 224.1
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 273.0
AlN (mp-661) <1 0 1> <0 0 1> 206.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 116.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 342.7
AlN (mp-661) <0 0 1> <0 0 1> 179.2
AlN (mp-661) <1 0 0> <0 0 1> 143.4
AlN (mp-661) <1 1 0> <1 0 0> 304.6
AlN (mp-661) <1 1 1> <0 0 1> 116.5
GaAs (mp-2534) <1 0 0> <0 0 1> 161.3
GaAs (mp-2534) <1 1 0> <0 0 1> 322.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 80.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 313.7
GaN (mp-804) <1 0 1> <0 0 1> 179.2
GaN (mp-804) <1 1 0> <0 0 1> 277.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 114.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 134.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 170.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 304.6
KCl (mp-23193) <1 0 0> <0 0 1> 80.7
KCl (mp-23193) <1 1 0> <1 0 0> 114.2
GaN (mp-804) <0 0 1> <0 0 1> 233.0
GaN (mp-804) <1 0 0> <0 0 1> 143.4
GaN (mp-804) <1 1 1> <1 0 0> 152.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 107.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 143.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 152.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 215.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 170.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 313.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 259.9
DyScO3 (mp-31120) <1 1 1> <0 0 1> 277.8
InAs (mp-20305) <1 0 0> <0 0 1> 80.7
InAs (mp-20305) <1 1 0> <1 0 0> 114.2
InAs (mp-20305) <1 1 1> <0 0 1> 134.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 161.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 322.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 80.7
KTaO3 (mp-3614) <1 1 0> <1 1 1> 273.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 322.6
CdS (mp-672) <0 0 1> <0 0 1> 170.3
CdS (mp-672) <1 0 0> <0 0 1> 143.4
CdS (mp-672) <1 0 1> <0 0 1> 98.6
CdS (mp-672) <1 1 0> <0 0 1> 313.7
CdS (mp-672) <1 1 1> <1 0 1> 273.8
LiF (mp-1138) <1 1 0> <1 0 0> 304.6
LiF (mp-1138) <1 0 0> <0 0 1> 80.7
LiF (mp-1138) <1 1 1> <1 0 0> 266.6
Te2W (mp-22693) <0 1 0> <1 0 1> 273.8
Te2W (mp-22693) <0 0 1> <0 0 1> 152.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
364 133 171 -0 0 0
133 364 171 -0 0 0
171 171 323 0 0 0
-0 -0 0 139 0 0
0 0 0 0 139 -0
0 0 0 0 -0 95
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.6 -1.7 0 0 0
-0.6 3.8 -1.7 0 0 0
-1.7 -1.7 4.9 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 10.5
Shear Modulus GV
113 GPa
Bulk Modulus KV
222 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
222 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
222 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ir Zn B
Final Energy/Atom
-6.7709 eV
Corrected Energy
-33.8545 eV
-33.8545 eV = -33.8545 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 71642

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)