Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558458

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-558458
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Mg', 'Si', 'O', 'F']
  • Chemical System: F-Mg-O-Si
  • Density: 3.0829071436603264
  • Atomic Density: 0.09145894892044414
  • Unit Cell Volume: 437.35468723562667
  • Molar Volume: 6.584528721446798
  • Full Formula: Mg12 Si4 O16 F8
  • Reduced Formula: Mg3Si(O2F)2
  • Formula Anonymous: AB2C3D4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -272.09657696
  • Final energy per atom: -6.802414424
  • 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.