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  1. Third-Parties
  2. MatprojStructure
  3. mp-1226402

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-1226402
  • 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: 58
  • Number of elements: 3
  • Element list: ['Fe', 'B', 'C']
  • Chemical System: B-C-Fe
  • Density: 7.740809030182174
  • Atomic Density: 0.09979119771472783
  • Unit Cell Volume: 581.2135872524956
  • Molar Volume: 6.0347414380328805
  • Full Formula: Fe46 B3 C9
  • Reduced Formula: Fe46(BC3)3
  • Formula Anonymous: A3B9C46
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -492.57972967
  • Final energy per atom: -8.492753959827587
  • 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.