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  1. Third-Parties
  2. MatprojStructure
  3. mp-1180863

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-1180863
  • 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: 84
  • Number of elements: 6
  • Element list: ['Mn', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-Mn-N-O
  • Density: 1.5806977082537348
  • Atomic Density: 0.08212287510547438
  • Unit Cell Volume: 1022.8575155474616
  • Molar Volume: 7.333085638155598
  • Full Formula: Mn4 H48 C8 N4 Cl12 O8
  • Reduced Formula: MnH12C2NCl3O2
  • Formula Anonymous: ABC2D2E3F12
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -439.6685382
  • Final energy per atom: -5.234149264285715
  • 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.