Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217049

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-1217049
  • 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: 8
  • Number of elements: 4
  • Element list: ['Ti', 'Al', 'Cr', 'C']
  • Chemical System: Al-C-Cr-Ti
  • Density: 4.994100188680455
  • Atomic Density: 0.08536814672494597
  • Unit Cell Volume: 93.71176846295843
  • Molar Volume: 7.054318256905806
  • Full Formula: Ti1 Al2 Cr3 C2
  • Reduced Formula: TiAl2Cr3C2
  • Formula Anonymous: AB2C2D3
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -65.20978544
  • Final energy per atom: -8.15122318
  • 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.