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  1. Third-Parties
  2. MatprojStructure
  3. mp-677203

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-677203
  • 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: 78
  • Number of elements: 5
  • Element list: ['H', 'C', 'Se', 'N', 'O']
  • Chemical System: C-H-N-O-Se
  • Density: 1.383975221982947
  • Atomic Density: 0.11160460768871955
  • Unit Cell Volume: 698.8958754960424
  • Molar Volume: 5.395960690795645
  • Full Formula: H48 C16 Se2 N4 O8
  • Reduced Formula: H24C8Se(NO2)2
  • Formula Anonymous: AB2C4D8E24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -417.14895964
  • Final energy per atom: -5.348063585128205
  • 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.