material

BIrPd

ID:

mp-28897

DOI:

10.17188/1202973


Tags: Palladium(I) iridium(II) boride

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
-0.276 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
13.52 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
Fdd2 [43]
Hall
F 2 2d
Point Group
mm2
Crystal System
orthorhombic

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]
SiC (mp-11714) <1 1 1> <0 1 0> 0.000 274.6
Cu (mp-30) <1 1 1> <1 0 0> 0.006 90.8
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.023 272.3
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.057 206.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.058 90.8
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.082 206.0
PbS (mp-21276) <1 0 0> <0 1 1> 0.084 181.4
C (mp-66) <1 1 1> <0 0 1> 0.090 177.9
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.098 137.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.101 177.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.111 177.9
C (mp-48) <0 0 1> <1 0 1> 0.114 216.8
Ni (mp-23) <1 0 0> <1 1 1> 0.128 256.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.133 177.9
C (mp-66) <1 1 0> <1 0 1> 0.135 108.4
SiC (mp-8062) <1 1 0> <1 0 1> 0.136 108.4
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.139 108.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.144 108.4
GaSe (mp-1943) <1 1 0> <0 0 1> 0.173 118.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.177 272.3
CdSe (mp-2691) <1 1 0> <1 0 1> 0.186 108.4
PbSe (mp-2201) <1 1 1> <1 0 0> 0.191 272.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.193 237.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.203 272.3
GaSb (mp-1156) <1 1 0> <1 0 1> 0.219 108.4
C (mp-66) <1 0 0> <0 1 0> 0.234 206.0
GaSb (mp-1156) <1 1 1> <1 0 0> 0.266 272.3
PbSe (mp-2201) <1 1 0> <1 0 1> 0.272 108.4
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.276 216.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.281 256.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.281 59.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.292 274.6
BN (mp-984) <1 1 0> <1 0 0> 0.318 272.3
CdSe (mp-2691) <1 1 1> <1 0 0> 0.335 272.3
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.374 206.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.391 59.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.393 227.6
BN (mp-984) <1 1 1> <1 0 0> 0.395 272.3
Ag (mp-124) <1 1 0> <1 0 1> 0.398 216.8
Cu (mp-30) <1 0 0> <0 1 0> 0.412 206.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.431 177.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.437 177.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.458 177.9
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.504 113.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.525 113.8
InP (mp-20351) <1 0 0> <0 1 1> 0.531 181.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.534 272.3
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.545 272.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.549 59.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.550 272.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 167 218 0 0 0
167 385 149 0 0 0
218 149 343 0 0 0
0 0 0 39 0 0
0 0 0 0 123 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.3 -3.2 0 0 0
-1.3 3.4 -0.6 0 0 0
-3.2 -0.6 5.2 0 0 0
0 0 0 25.9 0 0
0 0 0 0 8.2 0
0 0 0 0 0 15.5
Shear Modulus GV
80 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
236 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
236 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: B Pd Ir
Final Energy/Atom
-7.1821 eV
Corrected Energy
-86.1850 eV
-86.1850 eV = -86.1850 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75030

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)