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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194573

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-1194573
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['K', 'Fe', 'H', 'C', 'N']
  • Chemical System: C-Fe-H-K-N
  • Density: 1.193888254679919
  • Atomic Density: 0.08642034303188634
  • Unit Cell Volume: 555.4247798147427
  • Molar Volume: 6.968429595075806
  • Full Formula: K1 Fe1 H24 C14 N8
  • Reduced Formula: KFeH24(C7N4)2
  • Formula Anonymous: ABC8D14E24
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -291.72858394
  • Final energy per atom: -6.0776788320833335
  • 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.