Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-768311

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-768311
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Cs', 'N', 'O']
  • Chemical System: Cs-N-O
  • Density: 4.6163254292046
  • Atomic Density: 0.04665232975470529
  • Unit Cell Volume: 685.9250152833476
  • Molar Volume: 12.908553102629595
  • Full Formula: Cs12 N4 O16
  • Reduced Formula: Cs3NO4
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -164.78951658
  • Final energy per atom: -5.149672393125
  • 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.