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  1. Third-Parties
  2. MatprojStructure
  3. mp-1237438

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-1237438
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Tc', 'C', 'N', 'O']
  • Chemical System: C-N-O-Tc
  • Density: 2.2489155409881887
  • Atomic Density: 0.060448387637522166
  • Unit Cell Volume: 661.7215373859
  • Molar Volume: 9.96245060515373
  • Full Formula: Tc4 C16 N4 O16
  • Reduced Formula: TcC4NO4
  • Formula Anonymous: ABC4D4
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -306.29016024
  • Final energy per atom: -7.657254006
  • 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.