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  1. Third-Parties
  2. MatprojStructure
  3. mp-558848

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-558848
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Ba', 'Mn', 'Si', 'Cl', 'O']
  • Chemical System: Ba-Cl-Mn-O-Si
  • Density: 4.32948896949638
  • Atomic Density: 0.0635669104515864
  • Unit Cell Volume: 818.035667151136
  • Molar Volume: 9.473703719778172
  • Full Formula: Ba8 Mn4 Si8 Cl4 O28
  • Reduced Formula: Ba2MnSi2ClO7
  • Formula Anonymous: ABC2D2E7
  • Spacegroup Number: 100
  • Spacegroup Symbol: P4bm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -401.27295041
  • Final energy per atom: -7.716787507884616
  • 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.