Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-740871

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-740871
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 6
  • Element list: ['Ba', 'Zn', 'C', 'S', 'N', 'O']
  • Chemical System: Ba-C-N-O-S-Zn
  • Density: 2.129907115076133
  • Atomic Density: 0.049237363411141495
  • Unit Cell Volume: 1706.0214881650704
  • Molar Volume: 12.23083516823182
  • Full Formula: Ba4 Zn4 C16 S16 N16 O28
  • Reduced Formula: BaZnC4S4N4O7
  • Formula Anonymous: ABC4D4E4F7
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -513.71933223
  • Final energy per atom: -6.115706336071428
  • 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.