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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147574

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-1147574
  • 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: 7
  • Number of elements: 4
  • Element list: ['K', 'Cu', 'Cl', 'F']
  • Chemical System: Cl-Cu-F-K
  • Density: 2.5734241843034082
  • Atomic Density: 0.043281327316969515
  • Unit Cell Volume: 161.7325630689583
  • Molar Volume: 13.913946575383493
  • Full Formula: K2 Cu1 Cl2 F2
  • Reduced Formula: K2Cu(ClF)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -28.144462
  • Final energy per atom: -4.020637428571429
  • 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.