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Sep 11

PXRDnet best structure: CdGa(CuS2)2 (P1)

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Predict structures from PXRD pattern

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Structure

Formula: CdGaCu₂S₄
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 8

Structure

Formula: CdGaCu₂S₄
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 8

Lattice a, b, c

5.346 Å, 6.058 Å, 6.588 Å

Angles α, β, γ

65.91°, 67.34°, 89.92°

Volume

176.65 Å³

Density

4.11 g/cm³

Attribution

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2

Inputs

Si.xy.xy

Linked from

Two live PXRD-to-CSP routes vs one real nanocrystalline silicon pattern

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Best candidate from PXRDnet (sinc10 regime): 5 candidates ranked by PXRD pattern fit (R=0.318).

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PXRDnet best structure: CdGa(CuS2)2 (P1) · CdGaCu2S4 P1 crystal structure · Files on Ouro

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47

Created by route

Predict structures from PXRD pattern

Connections

2

Inputs

Si.xy.xy

Linked from

Two live PXRD-to-CSP routes vs one real nanocrystalline silicon pattern

DataData

DataData

Overview

PXRDnet best structure: CdGa(CuS2)2 (P1)

Overview

Structure

Structure

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