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  1. Third-Parties
  2. MatprojStructure
  3. mp-777942

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-777942
  • 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: 58
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'Ca', 'N']
  • Chemical System: Ba-Ca-N-Na
  • Density: 2.9988509481922656
  • Atomic Density: 0.02347898337986595
  • Unit Cell Volume: 2470.294350552547
  • Molar Volume: 25.649069478724517
  • Full Formula: Ba28 Na16 Ca2 N12
  • Reduced Formula: Ba14Na8CaN6
  • Formula Anonymous: AB6C8D14
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -201.23226263
  • Final energy per atom: -3.4695217694827587
  • 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.