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  1. Third-Parties
  2. MatprojStructure
  3. mp-728538

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-728538
  • 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: 44
  • Number of elements: 4
  • Element list: ['Ba', 'S', 'N', 'O']
  • Chemical System: Ba-N-O-S
  • Density: 2.9123864164921454
  • Atomic Density: 0.05927695558827381
  • Unit Cell Volume: 742.2783367218693
  • Molar Volume: 10.159328697358578
  • Full Formula: Ba4 S8 N8 O24
  • Reduced Formula: BaS2(NO3)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -282.74966848
  • Final energy per atom: -6.42612882909091
  • 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.