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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-1199816
Created at: Sept. 4, 2022, 2:44 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 200
Number of elements: 6
Element list: ['Cu', 'H', 'C', 'N', 'Cl', 'O']
Chemical System: C-Cl-Cu-H-N-O
Density: 1.9247333942786786
Atomic Density: 0.08794301589852521
Unit Cell Volume: 2274.1999231726822
Molar Volume: 6.847776026863539
Full Formula: Cu8 H96 C8 N48 Cl32 O8
Reduced Formula: CuH12CN6Cl4O
Formula Anonymous: ABCD4E6F12
Spacegroup Number: 61
Spacegroup Symbol: Pbca
Crystal System: orthorhombic
Pointgroup: mmm

Thermodynamics:

Final energy: -1043.98961775
Final energy per atom: -5.21994808875
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.