Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1520946

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-1520946
  • 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: 40
  • Number of elements: 5
  • Element list: ['Ba', 'Na', 'Ce', 'Sb', 'O']
  • Chemical System: Ba-Ce-Na-O-Sb
  • Density: 5.688784044184068
  • Atomic Density: 0.06611226229748955
  • Unit Cell Volume: 605.0314814521012
  • Molar Volume: 9.108961863839706
  • Full Formula: Ba4 Na4 Ce4 Sb4 O24
  • Reduced Formula: BaNaCeSbO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 48
  • Spacegroup Symbol: Pnnn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -284.82268026
  • Final energy per atom: -7.120567006500001
  • 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.