Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1517966

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-1517966
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Nd', 'Mn', 'O']
  • Chemical System: Ba-Ca-Mn-Nd-O
  • Density: 5.273825488824078
  • Atomic Density: 0.06720475334859981
  • Unit Cell Volume: 148.79899860845703
  • Molar Volume: 8.960885145671723
  • Full Formula: Ba1 Ca1 Nd1 Mn1 O6
  • Reduced Formula: BaCaNdMnO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -74.1567741
  • Final energy per atom: -7.415677410000001
  • 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.