material

PtI2

ID:

mp-28319

DOI:

10.17188/1202445


Tags: 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
NM
Formation Energy / Atom
-0.163 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
1.252 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

Electronic Structure

Topological data for ICSD ID 60760 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
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 0 249.5 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
249.5 -17.2 56.5 0 912 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.28 0.00 0.22
0.00 8.47 0.00
0.22 0.00 5.70
Dielectric Tensor εij (total)
8.67 0.00 -0.14
0.00 9.85 0.00
-0.14 0.00 6.09
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.48
Polycrystalline dielectric constant εpoly
(total)
8.20
Refractive Index n
2.74
Potentially ferroelectric?
Unknown

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 0.138 2
SeBr2 (mp-861891) 0.6993 0.089 2
PdI2 (mp-569017) 0.6195 0.016 2
CrI2 (mp-567687) 0.6740 0.094 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: Pt I
Final Energy/Atom
-3.2028 eV
Corrected Energy
-41.4660 eV
Uncorrected energy = -38.4340 eV Composition-based energy adjustment (-0.379 eV/atom x 8.0 atoms) = -3.0320 eV Corrected energy = -41.4660 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60760
Submitted by
User remarks:
  • 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)