Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558160

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-558160
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['Na', 'Y', 'C', 'O', 'F']
  • Chemical System: C-F-Na-O-Y
  • Density: 3.320980016527648
  • Atomic Density: 0.07622404122621924
  • Unit Cell Volume: 419.81505421668413
  • Molar Volume: 7.900579217687198
  • Full Formula: Na4 Y4 C4 O12 F8
  • Reduced Formula: NaYCO3F2
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -241.86489099
  • Final energy per atom: -7.5582778434375
  • 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.