Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1080829

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-1080829
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 3
  • Element list: ['Ti', 'Ge', 'B']
  • Chemical System: B-Ge-Ti
  • Density: 5.384935874312966
  • Atomic Density: 0.06583897703528764
  • Unit Cell Volume: 136.69714210742188
  • Molar Volume: 9.146771458451306
  • Full Formula: Ti6 Ge2 B1
  • Reduced Formula: Ti6Ge2B
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -68.89849875
  • Final energy per atom: -7.65538875
  • 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.