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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194059

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-1194059
  • 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: 28
  • Number of elements: 3
  • Element list: ['Ca', 'Er', 'S']
  • Chemical System: Ca-Er-S
  • Density: 5.108469759295142
  • Atomic Density: 0.04282487785472782
  • Unit Cell Volume: 653.8255659475005
  • Molar Volume: 14.06224853793754
  • Full Formula: Ca4 Er8 S16
  • Reduced Formula: Ca(ErS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -177.58589184
  • Final energy per atom: -6.342353279999999
  • 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.