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  1. Third-Parties
  2. MatprojStructure
  3. mp-728548

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-728548
  • 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: 76
  • Number of elements: 4
  • Element list: ['Be', 'Zn', 'N', 'F']
  • Chemical System: Be-F-N-Zn
  • Density: 2.737462497063182
  • Atomic Density: 0.07568520606639692
  • Unit Cell Volume: 1004.1592531746153
  • Molar Volume: 7.9568268000973825
  • Full Formula: Be12 Zn8 N8 F48
  • Reduced Formula: Be3Zn2(NF6)2
  • Formula Anonymous: A2B2C3D12
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -360.68105582
  • Final energy per atom: -4.745803366052631
  • 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.