Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1208422

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-1208422
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Tl', 'Cr', 'Fe', 'O']
  • Chemical System: Cr-Fe-O-Tl
  • Density: 4.477173347584914
  • Atomic Density: 0.06573256752775901
  • Unit Cell Volume: 730.2316310667386
  • Molar Volume: 9.161578478517269
  • Full Formula: Tl4 Cr8 Fe4 O32
  • Reduced Formula: TlCr2FeO8
  • Formula Anonymous: ABC2D8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -356.86031377
  • Final energy per atom: -7.434589870208334
  • 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.