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  1. Third-Parties
  2. MatprojStructure
  3. mp-620609

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-620609
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 142
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'Se']
  • Chemical System: Ba-Se-Zr
  • Density: 5.210848604682659
  • Atomic Density: 0.033487029020337275
  • Unit Cell Volume: 4240.447843663911
  • Molar Volume: 17.983502676044047
  • Full Formula: Ba30 Zr28 Se84
  • Reduced Formula: Ba15(ZrSe3)14
  • Formula Anonymous: A14B15C42
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -866.27768797
  • Final energy per atom: -6.100547098380281
  • 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.