Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1208257

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-1208257
  • 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: 14
  • Number of elements: 3
  • Element list: ['Ti', 'Cr', 'Bi']
  • Chemical System: Bi-Cr-Ti
  • Density: 7.742480783657132
  • Atomic Density: 0.04934561185831375
  • Unit Cell Volume: 283.7131706908054
  • Molar Volume: 12.204004638328117
  • Full Formula: Ti8 Cr2 Bi4
  • Reduced Formula: Ti4CrBi2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -101.03594415
  • Final energy per atom: -7.216853153571429
  • 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.