Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1208266

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-1208266
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Tl', 'Fe', 'S', 'O']
  • Chemical System: Fe-O-S-Tl
  • Density: 4.975943181427968
  • Atomic Density: 0.07040805266083126
  • Unit Cell Volume: 1079.4219855235337
  • Molar Volume: 8.553198863501846
  • Full Formula: Tl8 Fe8 S12 O48
  • Reduced Formula: Tl2Fe2(SO4)3
  • Formula Anonymous: A2B2C3D12
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -489.42993066
  • Final energy per atom: -6.439867508684211
  • 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.