Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226411

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-1226411
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['K', 'Mg', 'Br', 'Cl', 'O']
  • Chemical System: Br-Cl-K-Mg-O
  • Density: 2.3969278877831868
  • Atomic Density: 0.04776299516557498
  • Unit Cell Volume: 921.2152597941105
  • Molar Volume: 12.608381738045686
  • Full Formula: K4 Mg4 Br6 Cl6 O24
  • Reduced Formula: K2Mg2Br3(ClO4)3
  • Formula Anonymous: A2B2C3D3E12
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -176.09537795
  • Final energy per atom: -4.0021676806818185
  • 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.