Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-18376

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-18376
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['K', 'Hg', 'C', 'N', 'O']
  • Chemical System: C-Hg-K-N-O
  • Density: 3.12320842948215
  • Atomic Density: 0.056568366625751675
  • Unit Cell Volume: 777.8198775138371
  • Molar Volume: 10.645774518896106
  • Full Formula: K4 Hg4 C12 N12 O12
  • Reduced Formula: KHgC3(NO)3
  • Formula Anonymous: ABC3D3E3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -313.53001498000003
  • Final energy per atom: -7.125682158636365
  • 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.