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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204736

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-1204736
  • 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: 96
  • Number of elements: 5
  • Element list: ['Ca', 'Fe', 'Se', 'Cl', 'O']
  • Chemical System: Ca-Cl-Fe-O-Se
  • Density: 3.3105698951374785
  • Atomic Density: 0.05630311040342555
  • Unit Cell Volume: 1705.0567777186113
  • Molar Volume: 10.695929082514072
  • Full Formula: Ca4 Fe12 Se18 Cl8 O54
  • Reduced Formula: Ca2Fe6Se9Cl4O27
  • Formula Anonymous: A2B4C6D9E27
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -576.54688263
  • Final energy per atom: -6.0056966940625
  • 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.