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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-542554
Created at: Sept. 4, 2022, 2:46 p.m.
Last updated at: Nov. 28, 2021, 1:37 a.m.
Input Source: Materials Project

Structure:

Number of sites: 84
Number of elements: 7
Element list: ['Cu', 'As', 'H', 'C', 'I', 'N', 'O']
Chemical System: As-C-Cu-H-I-N-O
Density: 2.7809153143879164
Atomic Density: 0.06529206975590833
Unit Cell Volume: 1286.5268372411915
Molar Volume: 9.223387744504839
Full Formula: Cu6 As8 H36 C16 I6 N4 O8
Reduced Formula: Cu3As4H18C8I3(NO2)2
Formula Anonymous: A2B3C3D4E4F8G18
Spacegroup Number: 15
Spacegroup Symbol: C12/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -446.29117965
Final energy per atom: -5.312990233928572
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.