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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147535

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-1147535
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 4
  • Element list: ['Ca', 'Cu', 'S', 'Cl']
  • Chemical System: Ca-Cl-Cu-S
  • Density: 2.7799934527255696
  • Atomic Density: 0.042043274770516066
  • Unit Cell Volume: 166.49511814215126
  • Molar Volume: 14.323671961498064
  • Full Formula: Ca2 Cu1 S2 Cl2
  • Reduced Formula: Ca2Cu(SCl)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -31.63311835
  • Final energy per atom: -4.519016907142857
  • 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.