material

P3Ir

ID:

mp-13853

DOI:

10.17188/1189779


Tags: Iridium phosphide (1/3) - I

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
-0.646 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
7.17 g/cm3

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

Decomposes To
Stable
Band Gap
0.083 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 261.4
Cu (mp-30) <1 0 0> <1 0 0> 0.001 65.3
Al (mp-134) <1 1 1> <1 1 1> 0.002 113.2
Al (mp-134) <1 1 0> <1 1 0> 0.002 92.4
Al (mp-134) <1 0 0> <1 0 0> 0.002 65.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 326.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 326.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 326.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 130.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.015 113.2
AlN (mp-661) <1 0 1> <1 0 0> 0.022 196.0
Ni (mp-23) <1 1 0> <1 1 0> 0.022 277.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.030 113.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.031 92.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.031 65.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.046 113.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.056 326.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.072 184.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.076 92.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.076 65.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.084 184.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.093 92.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.094 65.3
C (mp-48) <1 0 1> <1 0 0> 0.101 261.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.109 184.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.111 184.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.157 92.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.157 65.3
CdS (mp-672) <1 1 1> <1 0 0> 0.185 261.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.211 92.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.218 92.4
BN (mp-984) <1 0 1> <1 0 0> 0.227 261.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.250 92.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.291 196.0
Ge (mp-32) <1 1 0> <1 1 0> 0.294 92.4
Ge (mp-32) <1 0 0> <1 0 0> 0.295 65.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.299 277.2
C (mp-66) <1 0 0> <1 0 0> 0.308 326.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.339 130.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.350 65.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.378 277.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.410 65.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.418 277.2
BN (mp-984) <1 0 0> <1 0 0> 0.439 196.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.441 130.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.462 113.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.463 92.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.466 65.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.483 92.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.492 326.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 93 93 0 0 0
93 325 93 0 0 0
93 93 325 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.8 -0.8 0 0 0
-0.8 3.5 -0.8 0 0 0
-0.8 -0.8 3.5 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
114 GPa
Bulk Modulus KV
170 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
170 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: P Ir
Final Energy/Atom
-6.9169 eV
Corrected Energy
-110.6702 eV
-110.6702 eV = -110.6702 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23713

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)