material

K2PtSe2

ID:

mp-8621

DOI:

10.17188/1309380


Tags: Dipotassium platinum diselenide High pressure experimental phase

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
-0.912 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
5.09 g/cm3

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

Decomposes To
Stable
Band Gap
0.935 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Al (mp-134) <1 1 1> <0 1 0> 0.002 113.3
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.005 264.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.007 221.2
C (mp-66) <1 1 1> <0 1 0> 0.008 264.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.011 295.0
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.015 113.3
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.021 158.0
LiF (mp-1138) <1 0 0> <1 0 1> 0.023 316.1
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.027 248.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.027 255.5
Ni (mp-23) <1 1 0> <1 0 1> 0.028 158.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.030 221.2
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.030 312.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.030 369.0
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.032 264.3
AlN (mp-661) <1 0 1> <0 1 1> 0.035 141.7
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.038 141.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.041 141.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.046 227.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.046 165.7
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.048 264.3
Ni (mp-23) <1 0 0> <1 1 0> 0.051 248.6
Mg (mp-153) <1 0 0> <1 0 1> 0.052 237.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.056 221.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.058 255.5
GaN (mp-804) <1 0 0> <1 0 1> 0.062 237.1
Ag (mp-124) <1 1 0> <1 1 0> 0.063 248.6
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.065 236.2
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.069 330.7
GaN (mp-804) <1 1 0> <1 0 1> 0.069 237.1
C (mp-48) <0 0 1> <0 0 1> 0.077 227.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.083 158.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.084 79.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.087 255.5
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.094 79.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.094 198.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.099 147.5
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.102 312.2
PbS (mp-21276) <1 1 1> <1 1 0> 0.107 248.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.108 221.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.109 255.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.111 255.5
C (mp-66) <1 0 0> <0 0 1> 0.122 255.5
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.122 189.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.122 255.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.123 312.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.124 312.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.129 255.5
InP (mp-20351) <1 1 1> <1 1 0> 0.130 248.6
Mg (mp-153) <1 1 0> <1 0 1> 0.132 237.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 12 20 0 0 0
12 48 10 -0 -0 0
20 10 97 0 0 0
0 -0 0 7 0 -0
0 -0 0 0 14 0
0 0 0 -0 0 10
Compliance Tensor Sij (10-12Pa-1)
27.3 -5.7 -5 0 0 0
-5.7 22.3 -1.2 0 0 0
-5 -1.2 11.4 0 0 0
0 0 0 134.6 0 0
0 0 0 0 72.2 0
0 0 0 0 0 96.6
Shear Modulus GV
16 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
1.58
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2PtS2 (mp-7929) 0.3691 0.000 3
K2PtS2 (mp-7928) 0.1809 0.000 3
Rb2PtSe2 (mp-8622) 0.2162 0.000 3
K2Te2Pt (mp-8623) 0.1344 0.000 3
K2PdO2 (mp-540584) 0.4795 0.000 3
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: K_sv Se Pt
Final Energy/Atom
-3.9617 eV
Corrected Energy
-19.8086 eV
-19.8086 eV = -19.8086 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40430
Submitted by
User remarks:
  • Dipotassium platinum diselenide
  • High pressure experimental phase

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)