Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199092

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-1199092
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 7
  • Element list: ['Zn', 'P', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-P-Zn
  • Density: 2.289972834868063
  • Atomic Density: 0.08500929441377962
  • Unit Cell Volume: 611.6978191454208
  • Molar Volume: 7.084096864382206
  • Full Formula: Zn4 P4 H20 C4 N4 Cl4 O12
  • Reduced Formula: ZnPH5CNClO3
  • Formula Anonymous: ABCDEF3G5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -295.25598393
  • Final energy per atom: -5.6779996909615384
  • 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.