Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-571213

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-571213
  • 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: 32
  • Number of elements: 3
  • Element list: ['P', 'N', 'Cl']
  • Chemical System: Cl-N-P
  • Density: 1.8703748456489757
  • Atomic Density: 0.03887826206430872
  • Unit Cell Volume: 823.0820592512249
  • Molar Volume: 15.489737555754802
  • Full Formula: P8 N8 Cl16
  • Reduced Formula: PNCl2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 86
  • Spacegroup Symbol: P4_2/n
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -170.56870809999998
  • Final energy per atom: -5.330272128124999
  • 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.