Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-642

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-642
  • 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: 28
  • Number of elements: 2
  • Element list: ['Ba', 'Cu']
  • Chemical System: Ba-Cu
  • Density: 7.963460762835328
  • Atomic Density: 0.06968878151796556
  • Unit Cell Volume: 401.7863333251376
  • Molar Volume: 8.64147805260092
  • Full Formula: Ba2 Cu26
  • Reduced Formula: BaCu13
  • Formula Anonymous: AB13
  • Spacegroup Number: 226
  • Spacegroup Symbol: Fm-3c
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -110.62791627
  • Final energy per atom: -3.9509970096428573
  • 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.