Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1208385

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-1208385
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Th', 'Ni', 'Br']
  • Chemical System: Br-Ni-Th
  • Density: 5.348235080143441
  • Atomic Density: 0.026743801345857476
  • Unit Cell Volume: 822.6205286036394
  • Molar Volume: 22.51789370598511
  • Full Formula: Th6 Ni1 Br15
  • Reduced Formula: Th6NiBr15
  • Formula Anonymous: AB6C15
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -116.87568405
  • Final energy per atom: -5.312531093181819
  • 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.