Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1185734

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-1185734
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 3
  • Element list: ['Mg', 'Ti', 'Al']
  • Chemical System: Al-Mg-Ti
  • Density: 2.2046947539453003
  • Atomic Density: 0.05062716514509091
  • Unit Cell Volume: 572.8150078498321
  • Molar Volume: 11.895077954179978
  • Full Formula: Mg16 Ti1 Al12
  • Reduced Formula: Mg16TiAl12
  • Formula Anonymous: AB12C16
  • Spacegroup Number: 217
  • Spacegroup Symbol: I-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -79.11485789
  • Final energy per atom: -2.7280985479310345
  • 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.