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  1. Third-Parties
  2. MatprojStructure
  3. mp-17436

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-17436
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Tl', 'Fe', 'C', 'N', 'O']
  • Chemical System: C-Fe-N-O-Tl
  • Density: 3.2588811751565987
  • Atomic Density: 0.05243732888431472
  • Unit Cell Volume: 762.8153617100999
  • Molar Volume: 11.48445370527134
  • Full Formula: Tl4 Fe4 C12 N4 O16
  • Reduced Formula: TlFeC3NO4
  • Formula Anonymous: ABCD3E4
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -287.27359962
  • Final energy per atom: -7.1818399905
  • 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.