Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698723

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-698723
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Ca', 'Nd', 'Sc', 'Mn', 'O']
  • Chemical System: Ca-Mn-Nd-O-Sc
  • Density: 5.54789784465665
  • Atomic Density: 0.08599162186650067
  • Unit Cell Volume: 697.7423927780795
  • Molar Volume: 7.003171505881338
  • Full Formula: Ca6 Nd6 Sc1 Mn11 O36
  • Reduced Formula: Ca6Nd6ScMn11O36
  • Formula Anonymous: AB6C6D11E36
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -495.15494981000006
  • Final energy per atom: -8.252582496833334
  • 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.