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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228764

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-1228764
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'Zr', 'Se']
  • Chemical System: Ba-Se-Sr-Zr
  • Density: 5.369748733957154
  • Atomic Density: 0.03602151967965308
  • Unit Cell Volume: 1665.670980391515
  • Molar Volume: 16.718175172941507
  • Full Formula: Ba8 Sr4 Zr12 Se36
  • Reduced Formula: Ba2Sr(ZrSe3)3
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -364.80878108
  • Final energy per atom: -6.080146351333334
  • 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.