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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-706528
Created at: Sept. 4, 2022, 2:40 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 40
Number of elements: 7
Element list: ['Cu', 'H', 'C', 'S', 'N', 'Cl', 'O']
Chemical System: C-Cl-Cu-H-N-O-S
Density: 1.6598939493388
Atomic Density: 0.06775227443344208
Unit Cell Volume: 590.3860842235617
Molar Volume: 8.88847025484876
Full Formula: Cu2 H18 C2 S2 N8 Cl6 O2
Reduced Formula: CuH9CSN4Cl3O
Formula Anonymous: ABCDE3F4G9
Spacegroup Number: 2
Spacegroup Symbol: P-1
Crystal System: triclinic
Pointgroup: -1

Thermodynamics:

Final energy: -194.91918835
Final energy per atom: -4.87297970875
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.