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  1. Third-Parties
  2. MatprojStructure
  3. mp-558268

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-558268
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 5
  • Element list: ['Ca', 'Si', 'Pb', 'Cl', 'O']
  • Chemical System: Ca-Cl-O-Pb-Si
  • Density: 5.34715427713616
  • Atomic Density: 0.06346150066650781
  • Unit Cell Volume: 1229.0916410863408
  • Molar Volume: 9.489439576360697
  • Full Formula: Ca8 Si12 Pb12 Cl4 O42
  • Reduced Formula: Ca4Si6Pb6Cl2O21
  • Formula Anonymous: A2B4C6D6E21
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -559.56935903
  • Final energy per atom: -7.173966141410256
  • 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.