Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1216715

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-1216715
  • Created at: Sept. 4, 2022, 2:47 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', 'Nb', 'Al', 'C']
  • Chemical System: Al-C-Nb-Ti
  • Density: 5.756306113769304
  • Atomic Density: 0.06854731255900391
  • Unit Cell Volume: 116.70771181749524
  • Molar Volume: 8.785378354280896
  • Full Formula: Ti1 Nb3 Al2 C2
  • Reduced Formula: TiNb3(AlC)2
  • Formula Anonymous: AB2C2D3
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -68.66842533
  • Final energy per atom: -8.58355316625
  • 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.