Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233446

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-1233446
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 25
  • Number of elements: 4
  • Element list: ['Sr', 'Ca', 'S', 'O']
  • Chemical System: Ca-O-S-Sr
  • Density: 3.169509273154802
  • Atomic Density: 0.0615869387504693
  • Unit Cell Volume: 405.93022655813525
  • Molar Volume: 9.778275852287123
  • Full Formula: Sr4 Ca1 S4 O16
  • Reduced Formula: Sr4Ca(SO4)4
  • Formula Anonymous: AB4C4D16
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -167.06857721
  • Final energy per atom: -6.6827430884
  • 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.