Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1216959

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-1216959
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 2
  • Number of elements: 2
  • Element list: ['Ti', 'Cr']
  • Chemical System: Cr-Ti
  • Density: 5.9505907818376516
  • Atomic Density: 0.07176884215644959
  • Unit Cell Volume: 27.867246285514554
  • Molar Volume: 8.39102398624779
  • Full Formula: Ti1 Cr1
  • Reduced Formula: TiCr
  • Formula Anonymous: AB
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -17.26177771
  • Final energy per atom: -8.630888855
  • 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.