Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-17805

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-17805
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['Ba', 'Sn', 'Se', 'F']
  • Chemical System: Ba-F-Se-Sn
  • Density: 5.174669705964397
  • Atomic Density: 0.03730701755192247
  • Unit Cell Volume: 857.7474721870659
  • Molar Volume: 16.142112543889677
  • Full Formula: Ba8 Sn4 Se12 F8
  • Reduced Formula: Ba2SnSe3F2
  • Formula Anonymous: AB2C2D3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -166.29091512999997
  • Final energy per atom: -5.196591097812499
  • 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.