Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-631512

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-631512
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ba', 'Ca', 'Ru']
  • Chemical System: Ba-Ca-Ru
  • Density: 7.148055536577206
  • Atomic Density: 0.04536652741197092
  • Unit Cell Volume: 88.1707335383249
  • Molar Volume: 13.274414207006135
  • Full Formula: Ba1 Ca1 Ru2
  • Reduced Formula: BaCaRu2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -19.11527387
  • Final energy per atom: -4.7788184675
  • 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.