Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223744

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-1223744
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['K', 'Mg', 'Cu', 'As', 'O']
  • Chemical System: As-Cu-K-Mg-O
  • Density: 4.0349173626904
  • Atomic Density: 0.07941609818745095
  • Unit Cell Volume: 503.6762182093789
  • Molar Volume: 7.583022708803386
  • Full Formula: K2 Mg5 Cu3 As6 O24
  • Reduced Formula: K2Mg5Cu3(AsO4)6
  • Formula Anonymous: A2B3C5D6E24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -251.90628784
  • Final energy per atom: -6.297657196
  • 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.