Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680183

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-680183
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 5
  • Element list: ['Te', 'As', 'Br', 'O', 'F']
  • Chemical System: As-Br-F-O-Te
  • Density: 3.6023621958767196
  • Atomic Density: 0.05418919926926381
  • Unit Cell Volume: 3100.24879986167
  • Molar Volume: 11.11317539511193
  • Full Formula: Te20 As8 Br16 O20 F104
  • Reduced Formula: Te5As2Br4O5F26
  • Formula Anonymous: A2B4C5D5E26
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -767.04196588
  • Final energy per atom: -4.565725987380953
  • 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.