Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-720504

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-720504
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Ca', 'Ga', 'Cu', 'Ru', 'O']
  • Chemical System: Ca-Cu-Ga-O-Ru
  • Density: 6.065976151241339
  • Atomic Density: 0.09559181154235886
  • Unit Cell Volume: 418.4458831212243
  • Molar Volume: 6.299850021496302
  • Full Formula: Ca2 Ga4 Cu6 Ru4 O24
  • Reduced Formula: CaGa2Cu3(RuO6)2
  • Formula Anonymous: AB2C2D3E12
  • Spacegroup Number: 201
  • Spacegroup Symbol: Pn-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -262.90661202
  • Final energy per atom: -6.572665300500001
  • 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.