Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214506

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-1214506
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 2
  • Element list: ['C', 'Br']
  • Chemical System: Br-C
  • Density: 2.994789695633522
  • Atomic Density: 0.053654788708488825
  • Unit Cell Volume: 1640.114556747427
  • Molar Volume: 11.223864458247743
  • Full Formula: C60 Br28
  • Reduced Formula: C15Br7
  • Formula Anonymous: A7B15
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -588.77887289
  • Final energy per atom: -6.690669010113637
  • 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.