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  1. Third-Parties
  2. MatprojStructure
  3. mp-977569

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-977569
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 6
  • Element list: ['Na', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-Na-O
  • Density: 1.5638972102080384
  • Atomic Density: 0.08968658032731569
  • Unit Cell Volume: 289.89844305705145
  • Molar Volume: 6.71465088536311
  • Full Formula: Na2 H12 C2 N4 Cl2 O4
  • Reduced Formula: NaH6CN2ClO2
  • Formula Anonymous: ABCD2E2F6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -145.99299030999998
  • Final energy per atom: -5.615115011923076
  • 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.