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  1. Third-Parties
  2. MatprojStructure
  3. mp-600219

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-600219
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['Mn', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-Mn-N
  • Density: 1.6736353772441492
  • Atomic Density: 0.08113160186097855
  • Unit Cell Volume: 1035.354881121866
  • Molar Volume: 7.42268194127255
  • Full Formula: Mn4 H48 C8 N8 Cl16
  • Reduced Formula: MnH12C2(NCl2)2
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 56
  • Spacegroup Symbol: Pccn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -425.92033013
  • Final energy per atom: -5.070480120595239
  • 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.