Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203514

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-1203514
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Al', 'As', 'O']
  • Chemical System: Al-As-K-Na-O
  • Density: 3.335094098959855
  • Atomic Density: 0.07349944280469523
  • Unit Cell Volume: 816.3327191395679
  • Molar Volume: 8.193450902753373
  • Full Formula: K4 Na4 Al8 As8 O36
  • Reduced Formula: KNaAl2As2O9
  • Formula Anonymous: ABC2D2E9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -402.23911985
  • Final energy per atom: -6.7039853308333335
  • 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.