Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1078960

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-1078960
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['As', 'N', 'F']
  • Chemical System: As-F-N
  • Density: 3.0310910259936277
  • Atomic Density: 0.07196440779117441
  • Unit Cell Volume: 111.16606452476228
  • Molar Volume: 8.368221103792012
  • Full Formula: As1 N1 F6
  • Reduced Formula: AsNF6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -34.03931818
  • Final energy per atom: -4.2549147725
  • 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.