Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203005

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-1203005
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Cs', 'Ni', 'Mo', 'O']
  • Chemical System: Cs-Mo-Ni-O
  • Density: 4.38449487031879
  • Atomic Density: 0.05813102599620586
  • Unit Cell Volume: 1307.3913404686928
  • Molar Volume: 10.359598264088882
  • Full Formula: Cs8 Ni8 Mo12 O48
  • Reduced Formula: Cs2Ni2(MoO4)3
  • Formula Anonymous: A2B2C3D12
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -567.32676199
  • Final energy per atom: -7.464825815657895
  • 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.