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Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

Database Entry ID: mp-728393
Created at: Sept. 4, 2022, 2:41 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 46
Number of elements: 5
Element list: ['K', 'Zr', 'Cu', 'O', 'F']
Chemical System: Cu-F-K-O-Zr
Density: 2.856625320305945
Atomic Density: 0.061044219039790605
Unit Cell Volume: 753.5521090050428
Molar Volume: 9.865210587876591
Full Formula: K4 Zr4 Cu2 O12 F24
Reduced Formula: K2Zr2Cu(OF2)6
Formula Anonymous: AB2C2D6E12
Spacegroup Number: 14
Spacegroup Symbol: P12_1/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -248.94612768
Final energy per atom: -5.411872340869565
Energy above hull: None
Is thermodynamically stable?: None
Decomposes to: None
Formation energy None
Formation energy per atom: None

Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.