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  1. Third-Parties
  2. MatprojStructure
  3. mp-604245

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-604245
  • 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: 60
  • Number of elements: 4
  • Element list: ['Be', 'H', 'N', 'F']
  • Chemical System: Be-F-H-N
  • Density: 1.6569062116773972
  • Atomic Density: 0.123611232859736
  • Unit Cell Volume: 485.3927803477466
  • Molar Volume: 4.871839411903153
  • Full Formula: Be4 H32 N8 F16
  • Reduced Formula: BeH8(NF2)2
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -314.25272439
  • Final energy per atom: -5.237545406500001
  • 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.