Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1040324

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-1040324
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['K', 'La', 'Mg', 'O']
  • Chemical System: K-La-Mg-O
  • Density: 3.5914196029472607
  • Atomic Density: 0.09753791006707263
  • Unit Cell Volume: 656.155129384974
  • Molar Volume: 6.174153983675509
  • Full Formula: K1 La1 Mg30 O32
  • Reduced Formula: KLaMg30O32
  • Formula Anonymous: ABC30D32
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -401.7792498
  • Final energy per atom: -6.277800778125
  • 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.