Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197268

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-1197268
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 3
  • Element list: ['Ge', 'C', 'F']
  • Chemical System: C-F-Ge
  • Density: 2.0432575548544554
  • Atomic Density: 0.07473904274442215
  • Unit Cell Volume: 1204.1898945342966
  • Molar Volume: 8.057556718505655
  • Full Formula: Ge2 C48 F40
  • Reduced Formula: Ge(C6F5)4
  • Formula Anonymous: AB20C24
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -558.37259325
  • Final energy per atom: -6.204139925000001
  • 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.