material

CsPt2Se3
ID:

mp-573316
DOI:

10.17188/1276484

Tags: High pressure experimental phase Dicesium triplatinum platinum(IV) selenide

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
-0.672 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
6.99 g/cm3

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

Decomposes To
Stable
Band Gap
1.049 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

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <1 0 1> <0 0 1> 198.4
AlN (mp-661) <1 1 0> <0 0 1> 297.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 148.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 49.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 165.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 198.4
CdS (mp-672) <0 0 1> <0 0 1> 198.4
TePb (mp-19717) <1 0 0> <0 0 1> 347.2
Ag (mp-124) <1 1 1> <0 0 1> 347.2
GaSe (mp-1943) <0 0 1> <0 0 1> 49.6
BN (mp-984) <0 0 1> <0 0 1> 49.6
BN (mp-984) <1 1 0> <0 0 1> 99.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 347.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 347.2
CdTe (mp-406) <1 1 0> <0 0 1> 248.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 347.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 347.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 347.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 198.4
C (mp-66) <1 1 1> <0 0 1> 198.4
GaP (mp-2490) <1 0 0> <0 0 1> 148.8
Ni (mp-23) <1 1 1> <0 0 1> 148.8
InSb (mp-20012) <1 1 0> <0 0 1> 248.0
PbSe (mp-2201) <1 1 1> <0 0 1> 198.4
Si (mp-149) <1 0 0> <0 0 1> 148.8
Si (mp-149) <1 1 0> <1 0 0> 165.4
WS2 (mp-224) <0 0 1> <0 0 1> 347.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 347.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 198.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 198.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 165.4
TiO2 (mp-390) <0 0 1> <1 0 1> 172.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 347.2
GaSb (mp-1156) <1 1 1> <0 0 1> 198.4
Cu (mp-30) <1 1 1> <0 0 1> 198.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 198.4
GaN (mp-804) <0 0 1> <0 0 1> 347.2
GaN (mp-804) <1 0 0> <0 0 1> 347.2
GaN (mp-804) <1 0 1> <0 0 1> 248.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 148.8
KCl (mp-23193) <1 0 0> <0 0 1> 248.0
InAs (mp-20305) <1 1 1> <0 0 1> 198.4
LiF (mp-1138) <1 1 1> <0 0 1> 198.4
TePb (mp-19717) <1 1 0> <0 0 1> 248.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 198.4
Al (mp-134) <1 1 1> <0 0 1> 198.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 347.2
CdTe (mp-406) <1 0 0> <0 0 1> 347.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 347.2
Mg (mp-153) <0 0 1> <0 0 1> 347.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
68 21 11 -2 0 0
21 68 11 2 0 0
11 11 22 0 0 0
-2 2 0 6 0 0
0 0 0 0 6 -2
0 0 0 0 -2 23
Compliance Tensor Sij (10-12Pa-1)
17.4 -4.5 -6.7 7 0 0
-4.5 17.4 -6.7 -7 0 0
-6.7 -6.7 52.6 0 0 0
7 -7 0 180.5 0 0
0 0 0 0 180.5 14.1
0 0 0 0 14.1 43.9
Shear Modulus GV
15 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
3.34
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCoOF2 (mp-850916) 0.6912 0.102 4
LiMn2NiO6 (mp-543105) 0.6764 0.063 4
Li3Co5OF11 (mp-763994) 0.6800 0.051 4
LiV2O2F3 (mp-765853) 0.6515 0.063 4
Li2Ni4OF8 (mp-766659) 0.6791 0.073 4
Pa2S3 (mp-862869) 0.7451 0.000 2
Cr3N4 (mp-1014345) 0.6888 0.042 2
Cr2O3 (mp-776999) 0.7169 0.060 2
RbPt2Se3 (mp-14797) 0.1204 0.000 3
KPt2Se3 (mp-14796) 0.2401 0.000 3
TlPt2S3 (mp-9272) 0.4869 0.000 3
KPt2S3 (mp-30533) 0.1498 0.000 3
Mg(SnO2)2 (mvc-6826) 0.5642 0.162 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: Cs_sv Pt Se
Final Energy/Atom
-4.5787 eV
Corrected Energy
-54.9439 eV
-54.9439 eV = -54.9439 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 69440
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium triplatinum platinum(IV) selenide

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)