Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1046533

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-1046533
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 4
  • Element list: ['Ca', 'Cu', 'Te', 'O']
  • Chemical System: Ca-Cu-O-Te
  • Density: 4.877387844538478
  • Atomic Density: 0.07670138872727557
  • Unit Cell Volume: 782.2544154101289
  • Molar Volume: 7.851410332885516
  • Full Formula: Ca8 Cu10 Te6 O36
  • Reduced Formula: Ca4Cu5(TeO6)3
  • Formula Anonymous: A3B4C5D18
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -361.26503401
  • Final energy per atom: -6.021083900166667
  • 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.