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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-1212542
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: 40
Number of elements: 5
Element list: ['H', 'C', 'I', 'N', 'O']
Chemical System: C-H-I-N-O
Density: 1.953177923079779
Atomic Density: 0.08647244885886848
Unit Cell Volume: 462.5750805934029
Molar Volume: 6.9642306185045415
Full Formula: H18 C6 I2 N12 O2
Reduced Formula: H9C3IN6O
Formula Anonymous: ABC3D6E9
Spacegroup Number: 2
Spacegroup Symbol: P-1
Crystal System: triclinic
Pointgroup: -1

Thermodynamics:

Final energy: -249.80996153
Final energy per atom: -6.24524903825
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.