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  1. Third-Parties
  2. MatprojStructure
  3. mp-703426

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-703426
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 6
  • Element list: ['Mg', 'H', 'C', 'Br', 'N', 'O']
  • Chemical System: Br-C-H-Mg-N-O
  • Density: 1.2879496535168784
  • Atomic Density: 0.06907672275975225
  • Unit Cell Volume: 1187.085847792674
  • Molar Volume: 8.718046426355388
  • Full Formula: Mg2 H40 C8 Br4 N16 O12
  • Reduced Formula: MgH20C4Br2(N4O3)2
  • Formula Anonymous: AB2C4D6E8F20
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -430.93995408
  • Final energy per atom: -5.255365293658537
  • 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.