Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-972937

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-972937
  • 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: 8
  • Number of elements: 4
  • Element list: ['Sc', 'Al', 'C', 'O']
  • Chemical System: Al-C-O-Sc
  • Density: 3.5124406412490434
  • Atomic Density: 0.08465404838067628
  • Unit Cell Volume: 94.50227311073449
  • Molar Volume: 7.113824885160078
  • Full Formula: Sc2 Al2 C2 O2
  • Reduced Formula: ScAlCO
  • Formula Anonymous: ABCD
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -63.45270808
  • Final energy per atom: -7.93158851
  • 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.