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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202397

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-1202397
  • 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: 112
  • Number of elements: 5
  • Element list: ['K', 'Be', 'H', 'C', 'O']
  • Chemical System: Be-C-H-K-O
  • Density: 1.938095897097018
  • Atomic Density: 0.08457617506431218
  • Unit Cell Volume: 1324.250002022846
  • Molar Volume: 7.120374922867735
  • Full Formula: K12 Be8 H28 C12 O52
  • Reduced Formula: K3Be2H7C3O13
  • Formula Anonymous: A2B3C3D7E13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -721.15490433
  • Final energy per atom: -6.438883074375
  • 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.