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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202406

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-1202406
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Ca', 'Y', 'C', 'O']
  • Chemical System: Ba-C-Ca-Na-O-Y
  • Density: 3.161395704671166
  • Atomic Density: 0.06463602757860303
  • Unit Cell Volume: 1021.1023553348521
  • Molar Volume: 9.317003203324266
  • Full Formula: Ba6 Na2 Ca2 Y2 C12 O42
  • Reduced Formula: Ba3NaCaY(C2O7)3
  • Formula Anonymous: ABCD3E6F21
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -477.14976987
  • Final energy per atom: -7.229541967727273
  • 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.