material

PtI2
ID:

mp-28319
DOI:

10.17188/1202445

Tags: High pressure experimental phase Platinum iodide - beta

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
-0.166 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
6.67 g/cm3

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

Decomposes To
Stable
Band Gap
1.225 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.003 342.7
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.003 244.8
WS2 (mp-224) <0 0 1> <0 1 0> 0.003 244.8
Mg (mp-153) <0 0 1> <0 1 0> 0.003 244.8
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.006 129.0
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.006 342.7
GaP (mp-2490) <1 1 0> <0 1 0> 0.006 342.7
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.006 342.7
GaN (mp-804) <1 1 1> <0 1 0> 0.007 244.8
C (mp-66) <1 1 1> <0 1 0> 0.008 244.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.009 244.8
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.010 161.9
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.010 244.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.012 322.4
Al (mp-134) <1 1 1> <0 1 0> 0.012 342.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.013 193.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.013 244.8
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.014 195.8
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.014 244.8
ZnO (mp-2133) <1 1 1> <0 1 0> 0.014 342.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.014 322.4
CdS (mp-672) <1 1 1> <0 0 1> 0.015 257.9
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.015 293.8
ZnO (mp-2133) <1 0 0> <0 1 0> 0.016 195.8
ZnO (mp-2133) <1 1 0> <0 1 1> 0.016 242.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.016 129.0
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.016 112.2
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.016 342.7
TeO2 (mp-2125) <0 0 1> <1 0 -1> 0.017 161.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.018 244.8
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.018 146.9
InAs (mp-20305) <1 1 0> <1 0 -1> 0.019 161.9
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.020 161.9
Mg (mp-153) <1 1 1> <0 1 0> 0.020 244.8
SiO2 (mp-6930) <1 1 0> <1 0 -1> 0.020 242.9
TePb (mp-19717) <1 1 0> <1 0 -1> 0.020 242.9
C (mp-66) <1 1 0> <1 0 -1> 0.020 161.9
Al (mp-134) <1 1 0> <0 0 1> 0.021 322.4
BN (mp-984) <1 0 1> <0 1 0> 0.021 244.8
BN (mp-984) <1 0 0> <0 0 1> 0.021 322.4
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.021 342.7
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.021 100.9
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.021 81.0
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.022 112.2
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.023 146.9
Al (mp-134) <1 0 0> <1 0 -1> 0.023 81.0
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.024 342.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.025 193.5
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.025 81.0
KCl (mp-23193) <1 0 0> <1 0 -1> 0.025 81.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
6 1 1 0 -2 0
1 5 2 0 -0 0
1 2 29 0 -2 0
0 0 0 7 0 -0
-2 -0 -2 0 2 0
0 0 0 -0 0 4
Compliance Tensor Sij (10-12Pa-1)
252.7 -45.6 14.9 0 249.7 0
-45.6 202.1 -17 0 -17.2 0
14.9 -17 38.8 0 56.5 0
0 0 0 139.3 0 6
249.7 -17.2 56.5 0 912.5 0
0 0 0 6 0 265.2
Shear Modulus GV
5 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
6.23
Poisson's Ratio
0.15

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2Sb4S7 (mp-4818) 0.7495 0.011 3
Rb(SbSe2)2 (mp-9798) 0.7319 0.000 3
TeBr2 (mp-863764) 0.6838 0.000 2
SeBr2 (mp-861891) 0.6993 0.091 2
PdI2 (mp-569017) 0.6195 0.016 2
CrI2 (mp-567687) 0.6740 0.010 2
PdI2 (mp-27747) 0.2769 0.000 2
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: I Pt
Final Energy/Atom
-3.1976 eV
Corrected Energy
-38.3717 eV
-38.3717 eV = -38.3717 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 60760
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum iodide - beta

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)