Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-669476

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-669476
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Ba', 'Sc', 'Cl']
  • Chemical System: Ba-Cl-Sc
  • Density: 3.2224068830345898
  • Atomic Density: 0.03417830263785511
  • Unit Cell Volume: 1170.3331328015367
  • Molar Volume: 17.61977715455657
  • Full Formula: Ba8 Sc4 Cl28
  • Reduced Formula: Ba2ScCl7
  • Formula Anonymous: AB2C7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -203.82531174
  • Final energy per atom: -5.0956327935
  • 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.