Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247683

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-1247683
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 148
  • Number of elements: 4
  • Element list: ['Ca', 'Mn', 'Al', 'O']
  • Chemical System: Al-Ca-Mn-O
  • Density: 3.8258361950117514
  • Atomic Density: 0.0819522726659405
  • Unit Cell Volume: 1805.929172986914
  • Molar Volume: 7.348351136701072
  • Full Formula: Ca32 Mn24 Al8 O84
  • Reduced Formula: Ca8Mn6Al2O21
  • Formula Anonymous: A2B6C8D21
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -1131.27853335
  • Final energy per atom: -7.643773873986487
  • 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.