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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204717

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-1204717
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 5
  • Element list: ['Ca', 'Mn', 'H', 'S', 'O']
  • Chemical System: Ca-H-Mn-O-S
  • Density: 2.487982199684952
  • Atomic Density: 0.10019433812054993
  • Unit Cell Volume: 698.6422717397337
  • Molar Volume: 6.010460144718352
  • Full Formula: Ca6 Mn2 H24 S4 O34
  • Reduced Formula: Ca3MnH12S2O17
  • Formula Anonymous: AB2C3D12E17
  • Spacegroup Number: 190
  • Spacegroup Symbol: P-62c
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -431.75302304
  • Final energy per atom: -6.167900329142857
  • 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.