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  1. Third-Parties
  2. MatprojStructure
  3. mp-695983

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-695983
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Ca', 'Fe', 'Si', 'H', 'O']
  • Chemical System: Ca-Fe-H-O-Si
  • Density: 3.253765277746176
  • Atomic Density: 0.08545078719186051
  • Unit Cell Volume: 585.1321168959655
  • Molar Volume: 7.047495942288556
  • Full Formula: Ca4 Fe4 Si10 H2 O30
  • Reduced Formula: Ca2Fe2Si5HO15
  • Formula Anonymous: AB2C2D5E15
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -397.67149943
  • Final energy per atom: -7.9534299886
  • 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.