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  1. Third-Parties
  2. MatprojStructure
  3. mp-744672

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-744672
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 31
  • Number of elements: 5
  • Element list: ['Ca', 'Mn', 'Si', 'H', 'O']
  • Chemical System: Ca-H-Mn-O-Si
  • Density: 2.9278081025470812
  • Atomic Density: 0.09417143178649552
  • Unit Cell Volume: 329.18688196525324
  • Molar Volume: 6.394870127549227
  • Full Formula: Ca2 Mn2 Si4 H6 O17
  • Reduced Formula: Ca2Mn2Si4H6O17
  • Formula Anonymous: A2B2C4D6E17
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -223.22205366000003
  • Final energy per atom: -7.200711408387098
  • 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.