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  1. Third-Parties
  2. MatprojStructure
  3. mp-720985

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-720985
  • 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: 64
  • Number of elements: 6
  • Element list: ['Ca', 'Er', 'Si', 'Se', 'Cl', 'O']
  • Chemical System: Ca-Cl-Er-O-Se-Si
  • Density: 7.034826761676025
  • Atomic Density: 0.06571925288456291
  • Unit Cell Volume: 973.8394335129948
  • Molar Volume: 9.163434603521745
  • Full Formula: Ca1 Er15 Si8 Se11 Cl1 O28
  • Reduced Formula: CaEr15Si8Se11ClO28
  • Formula Anonymous: ABC8D11E15F28
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -497.34570744
  • Final energy per atom: -7.77102667875
  • 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.