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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201707

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-1201707
  • 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: 148
  • Number of elements: 7
  • Element list: ['Fe', 'P', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-Fe-H-N-O-P
  • Density: 2.3506529618692156
  • Atomic Density: 0.09179692237793387
  • Unit Cell Volume: 1612.2544870368793
  • Molar Volume: 6.560286122890325
  • Full Formula: Fe12 P12 H48 C8 N8 O52 F8
  • Reduced Formula: Fe3P3H12C2N2O13F2
  • Formula Anonymous: A2B2C2D3E3F12G13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -938.6018082
  • Final energy per atom: -6.34190410945946
  • 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.