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  1. Third-Parties
  2. MatprojStructure
  3. mp-540591

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-540591
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 6
  • Element list: ['Na', 'Fe', 'H', 'C', 'N', 'O']
  • Chemical System: C-Fe-H-N-Na-O
  • Density: 1.7162825444215994
  • Atomic Density: 0.0728480982664821
  • Unit Cell Volume: 1153.0843220192746
  • Molar Volume: 8.266709637320524
  • Full Formula: Na8 Fe4 H16 C20 N24 O12
  • Reduced Formula: Na2FeH4C5(N2O)3
  • Formula Anonymous: AB2C3D4E5F6
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -571.87710824
  • Final energy per atom: -6.808060812380952
  • 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.