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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197065

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-1197065
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 49
  • Number of elements: 4
  • Element list: ['Ba', 'Si', 'Sn', 'As']
  • Chemical System: As-Ba-Si-Sn
  • Density: 5.092118396724707
  • Atomic Density: 0.033011861416027
  • Unit Cell Volume: 1484.3149673532462
  • Molar Volume: 18.242354419542966
  • Full Formula: Ba13 Si6 Sn8 As22
  • Reduced Formula: Ba13Si6(Sn4As11)2
  • Formula Anonymous: A6B8C13D22
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -225.50538214
  • Final energy per atom: -4.602150655918368
  • 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.