Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-560721

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-560721
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Be', 'Si', 'O', 'F']
  • Chemical System: Be-Ca-F-Na-O-Si
  • Density: 2.8722270717138696
  • Atomic Density: 0.08533076729827081
  • Unit Cell Volume: 562.5169152905613
  • Molar Volume: 7.057408424501577
  • Full Formula: Na4 Ca4 Be4 Si8 O24 F4
  • Reduced Formula: NaCaBeSi2O6F
  • Formula Anonymous: ABCDE2F6
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -355.76680425
  • Final energy per atom: -7.411808421875
  • 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.