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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227550

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-1227550
  • 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: 64
  • Number of elements: 6
  • Element list: ['Ca', 'Mn', 'Fe', 'Si', 'H', 'O']
  • Chemical System: Ca-Fe-H-Mn-O-Si
  • Density: 3.90904352385818
  • Atomic Density: 0.09219041236558984
  • Unit Cell Volume: 694.2153566490398
  • Molar Volume: 6.5322853054595615
  • Full Formula: Ca4 Mn1 Fe11 Si8 H4 O36
  • Reduced Formula: Ca4MnFe11Si8(HO9)4
  • Formula Anonymous: AB4C4D8E11F36
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -503.50387128
  • Final energy per atom: -7.86724798875
  • 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.