Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1517581

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-1517581
  • 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: 10
  • Number of elements: 5
  • Element list: ['Ba', 'Na', 'Sm', 'Se', 'O']
  • Chemical System: Ba-Na-O-Se-Sm
  • Density: 5.7545116592205545
  • Atomic Density: 0.07135937456710778
  • Unit Cell Volume: 140.13575736423812
  • Molar Volume: 8.439172563566485
  • Full Formula: Ba1 Na1 Sm1 Se1 O6
  • Reduced Formula: BaNaSmSeO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -64.98391742
  • Final energy per atom: -6.498391742
  • 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.