Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1215763

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-1215763
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Zn', 'P', 'N', 'Cl']
  • Chemical System: Cl-N-P-Zn
  • Density: 3.4102128261388014
  • Atomic Density: 0.07715281825594485
  • Unit Cell Volume: 285.148365248535
  • Molar Volume: 7.805470877320774
  • Full Formula: Zn3 P6 N12 Cl1
  • Reduced Formula: Zn3P6N12Cl
  • Formula Anonymous: AB3C6D12
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -152.1286186
  • Final energy per atom: -6.914937209090909
  • 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.