Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1193739

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-1193739
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 6
  • Element list: ['Na', 'P', 'H', 'N', 'O', 'F']
  • Chemical System: F-H-N-Na-O-P
  • Density: 1.87801320626341
  • Atomic Density: 0.10084155865887252
  • Unit Cell Volume: 277.6633004525305
  • Molar Volume: 5.971883854326108
  • Full Formula: Na2 P2 H12 N2 O8 F2
  • Reduced Formula: NaPH6NO4F
  • Formula Anonymous: ABCDE4F6
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -160.81547199
  • Final energy per atom: -5.743409713928571
  • 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.