Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202945

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-1202945
  • 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: 66
  • Number of elements: 6
  • Element list: ['K', 'Na', 'Ca', 'Ti', 'Si', 'O']
  • Chemical System: Ca-K-Na-O-Si-Ti
  • Density: 2.7084183119269634
  • Atomic Density: 0.07217064891782854
  • Unit Cell Volume: 914.4991903169075
  • Molar Volume: 8.344307346961282
  • Full Formula: K4 Na2 Ca4 Ti2 Si14 O40
  • Reduced Formula: K2NaCa2TiSi7O20
  • Formula Anonymous: ABC2D2E7F20
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -512.4258713
  • Final energy per atom: -7.764028353030303
  • 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.