Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197248

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-1197248
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 134
  • Number of elements: 5
  • Element list: ['Na', 'B', 'S', 'Br', 'O']
  • Chemical System: B-Br-Na-O-S
  • Density: 2.857653221022417
  • Atomic Density: 0.044612156956388406
  • Unit Cell Volume: 3003.6655732874483
  • Molar Volume: 13.49887826739038
  • Full Formula: Na2 B48 S12 Br48 O24
  • Reduced Formula: NaB24S6(Br2O)12
  • Formula Anonymous: AB6C12D24E24
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -670.08326551
  • Final energy per atom: -5.000621384402986
  • 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.