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  1. Third-Parties
  2. MatprojStructure
  3. mp-1096333

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-1096333
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Ba', 'Na', 'Ca']
  • Chemical System: Ba-Ca-Na
  • Density: 0.15495232453646685
  • Atomic Density: 0.0016709208538524553
  • Unit Cell Volume: 2393.8895674068867
  • Molar Volume: 360.4084984704945
  • Full Formula: Ba1 Na2 Ca1
  • Reduced Formula: BaNa2Ca
  • Formula Anonymous: ABC2
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -2.21832667
  • Final energy per atom: -0.5545816675
  • 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.