Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1194039

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-1194039
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['P', 'N', 'O', 'F']
  • Chemical System: F-N-O-P
  • Density: 1.7576673119468489
  • Atomic Density: 0.05834664134897712
  • Unit Cell Volume: 479.89051901941
  • Molar Volume: 10.321315196158373
  • Full Formula: P4 N12 O4 F8
  • Reduced Formula: PN3OF2
  • Formula Anonymous: ABC2D3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -196.27025187
  • Final energy per atom: -7.0096518525
  • 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.