material

KPt2Se3

ID:

mp-14796

DOI:

10.17188/1190899


Tags: Dipotassium tetraplatinum(IV) hexaselenide

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
-0.644 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
6.85 g/cm3

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

Decomposes To
Stable
Band Gap
1.089 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 69438 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]
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 344.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 344.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 197.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 197.1
C (mp-48) <0 0 1> <0 0 1> 0.001 147.8
BN (mp-984) <0 0 1> <0 0 1> 0.001 49.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 344.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 344.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 197.1
Al (mp-134) <1 1 1> <0 0 1> 0.005 197.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.022 197.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.022 344.9
Mg (mp-153) <0 0 1> <0 0 1> 0.023 344.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.028 344.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.029 197.1
Ni (mp-23) <1 1 1> <0 0 1> 0.035 147.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.036 197.1
C (mp-66) <1 1 1> <0 0 1> 0.045 197.1
CdS (mp-672) <0 0 1> <0 0 1> 0.046 197.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.059 344.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.060 344.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.061 147.8
GaN (mp-804) <0 0 1> <0 0 1> 0.067 344.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.080 147.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.081 156.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.082 344.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.083 344.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.086 197.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.123 246.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.125 197.1
Ni (mp-23) <1 1 0> <0 0 1> 0.125 344.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.126 246.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.131 148.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.133 246.4
GaN (mp-804) <1 0 1> <0 0 1> 0.144 246.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.156 197.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.162 344.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.173 344.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.189 344.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.193 344.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.199 197.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.211 246.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.221 344.9
GaN (mp-804) <1 0 0> <0 0 1> 0.222 344.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.267 197.1
BN (mp-984) <1 1 0> <0 0 1> 0.292 98.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.314 246.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.314 246.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.324 246.4
AlN (mp-661) <1 0 1> <0 0 1> 0.333 197.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 23 13 -2 0 0
23 73 13 2 0 0
13 13 25 0 0 0
-2 2 0 6 0 0
0 0 0 0 6 -2
0 0 0 0 -2 25
Compliance Tensor Sij (10-12Pa-1)
16.1 -4.1 -6.3 5.4 0 0
-4.1 16.1 -6.3 -5.4 0 0
-6.3 -6.3 47.2 0 0 0
5.4 -5.4 0 171.1 0 0
0 0 0 0 171.1 10.9
0 0 0 0 10.9 40.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
3.34
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
12.49 0.00 0.00
0.00 12.49 0.00
0.00 0.00 4.58
Dielectric Tensor εij (total)
16.01 0.00 0.00
0.00 16.01 0.00
0.00 0.00 6.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.85
Polycrystalline dielectric constant εpoly
(total)
12.98
Refractive Index n
3.14
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlPt2S3 (mp-9272) 0.3827 0.000 3
NaPt2Se3 (mp-28987) 0.4619 0.000 3
KPt2S3 (mp-30533) 0.2123 0.000 3
CsPt2Se3 (mp-573316) 0.4464 0.000 3
RbPt2Se3 (mp-14797) 0.2050 0.000 3
Li3MnNb4O12 (mp-782651) 0.6446 0.185 4
LiMnOF2 (mp-765319) 0.6425 0.107 4
LiCoOF2 (mp-850916) 0.6463 0.301 4
Li2FeWO6 (mp-776913) 0.6448 0.086 4
Li3Nb4ZnO12 (mp-756376) 0.6117 0.038 4
Ti3O5 (mp-8057) 0.7212 0.014 2
Ta3N5 (mp-27488) 0.7026 0.000 2
Nb3N5 (mp-754556) 0.6927 0.018 2
Ta27S50 (mp-530018) 0.7118 0.000 2
Nb3S5 (mp-32983) 0.6587 0.000 2
Li4ZrNb(TeO6)2 (mp-756177) 0.6883 0.058 5
Li4Fe2TeWO12 (mp-768021) 0.6486 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.6461 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.6402 0.054 5
Li4TiMn(WO6)2 (mp-770980) 0.7209 0.031 5
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Pt Se
Final Energy/Atom
-4.6005 eV
Corrected Energy
-58.0378 eV
Uncorrected energy = -55.2058 eV Composition-based energy adjustment (-0.472 eV/atom x 6.0 atoms) = -2.8320 eV Corrected energy = -58.0378 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69438
Submitted by
User remarks:
  • Dipotassium tetraplatinum(IV) hexaselenide

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)