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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246700

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-1246700
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ca', 'Ni', 'S', 'F']
  • Chemical System: Ca-F-Ni-S
  • Density: 3.364974123822008
  • Atomic Density: 0.06487455805143008
  • Unit Cell Volume: 339.1159903171785
  • Molar Volume: 9.2827464893493
  • Full Formula: Ca4 Ni4 S2 F12
  • Reduced Formula: Ca2Ni2SF6
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -119.86364767
  • Final energy per atom: -5.448347621363637
  • 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.