Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1111742

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-1111742
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Na', 'Hg', 'As', 'Br']
  • Chemical System: As-Br-Hg-Na
  • Density: 3.8609911092967346
  • Atomic Density: 0.029031080600041392
  • Unit Cell Volume: 344.45841468215076
  • Molar Volume: 20.743770591823626
  • Full Formula: Na2 Hg1 As1 Br6
  • Reduced Formula: Na2HgAsBr6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -27.71922161
  • Final energy per atom: -2.771922161
  • 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.