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  1. Third-Parties
  2. MatprojStructure
  3. mp-559586

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-559586
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Nd', 'Si', 'C', 'O']
  • Chemical System: Ba-C-Na-Nd-O-Si
  • Density: 4.074673108829034
  • Atomic Density: 0.0733681683191661
  • Unit Cell Volume: 1362.9889131888935
  • Molar Volume: 8.208111089542937
  • Full Formula: Ba4 Na8 Nd8 Si16 C4 O60
  • Reduced Formula: BaNa2Nd2Si4CO15
  • Formula Anonymous: ABC2D2E4F15
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -795.26954117
  • Final energy per atom: -7.952695411700001
  • 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.