Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199842

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-1199842
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Zn', 'P', 'C', 'N', 'O']
  • Chemical System: C-N-O-P-Zn
  • Density: 2.3051300518575037
  • Atomic Density: 0.05634191522045421
  • Unit Cell Volume: 922.9363218579773
  • Molar Volume: 10.688562389895008
  • Full Formula: Zn8 P6 C6 N6 O26
  • Reduced Formula: Zn4P3C3N3O13
  • Formula Anonymous: A3B3C3D4E13
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -333.80486501
  • Final energy per atom: -6.419324327115385
  • 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.