Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-567486

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-567486
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'P', 'N']
  • Chemical System: Ba-N-P-Sr
  • Density: 4.222950642811462
  • Atomic Density: 0.08012952777764573
  • Unit Cell Volume: 1048.3026960185587
  • Molar Volume: 7.515507612513395
  • Full Formula: Ba4 Sr8 P24 N48
  • Reduced Formula: BaSr2(PN2)6
  • Formula Anonymous: AB2C6D12
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -641.2901967299999
  • Final energy per atom: -7.634407103928571
  • 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.