Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559834

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-559834
  • 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: 128
  • Number of elements: 6
  • Element list: ['Ag', 'B', 'Te', 'C', 'O', 'F']
  • Chemical System: Ag-B-C-F-O-Te
  • Density: 3.4582517511996844
  • Atomic Density: 0.06052690778895734
  • Unit Cell Volume: 2114.761924503148
  • Molar Volume: 9.949526549411289
  • Full Formula: Ag4 B4 Te16 C4 O20 F80
  • Reduced Formula: AgBTe4C(OF4)5
  • Formula Anonymous: ABCD4E5F20
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -653.96286331
  • Final energy per atom: -5.109084869609375
  • 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.