Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-694937

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-694937
  • 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: 72
  • Number of elements: 5
  • Element list: ['Na', 'V', 'P', 'O', 'F']
  • Chemical System: F-Na-O-P-V
  • Density: 3.013095278044265
  • Atomic Density: 0.07817681642473392
  • Unit Cell Volume: 920.9891537258906
  • Molar Volume: 7.703231003014711
  • Full Formula: Na12 V8 P8 O32 F12
  • Reduced Formula: Na3V2P2O8F3
  • Formula Anonymous: A2B2C3D3E8
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -516.64361956
  • Final energy per atom: -7.175605827222223
  • 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.