Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-3082

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-3082
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Ca', 'S', 'O']
  • Chemical System: Ca-O-S
  • Density: 2.476569046742005
  • Atomic Density: 0.06573019689861843
  • Unit Cell Volume: 273.8467378663571
  • Molar Volume: 9.161908900544582
  • Full Formula: Ca3 S3 O12
  • Reduced Formula: CaSO4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 180
  • Spacegroup Symbol: P6_222
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -125.79565814999998
  • Final energy per atom: -6.988647674999999
  • 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.