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  1. Third-Parties
  2. MatprojStructure
  3. mp-605790

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-605790
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 1
  • Number of elements: 1
  • Element list: ['Ba']
  • Chemical System: Ba
  • Density: 3.6069958370046016
  • Atomic Density: 0.015817600805873813
  • Unit Cell Volume: 63.22071294330891
  • Molar Volume: 38.072403229216015
  • Full Formula: Ba1
  • Reduced Formula: Ba
  • Formula Anonymous: A
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -1.74350121
  • Final energy per atom: -1.74350121
  • 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.