Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-19466

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-19466
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Fe', 'Sb', 'C', 'O', 'F']
  • Chemical System: C-F-Fe-O-Sb
  • Density: 2.602849197922523
  • Atomic Density: 0.060859021637396336
  • Unit Cell Volume: 887.2965510641459
  • Molar Volume: 9.895230974760766
  • Full Formula: Fe2 Sb4 C12 O12 F24
  • Reduced Formula: FeSb2C6(OF2)6
  • Formula Anonymous: AB2C6D6E12
  • Spacegroup Number: 128
  • Spacegroup Symbol: P4/mnc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -345.37803497
  • Final energy per atom: -6.395889536481481
  • 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.