Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1249028

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-1249028
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 6
  • Element list: ['Ba', 'Yb', 'Al', 'Si', 'N', 'O']
  • Chemical System: Al-Ba-N-O-Si-Yb
  • Density: 5.23979003341657
  • Atomic Density: 0.07658179055881525
  • Unit Cell Volume: 313.3904264299992
  • Molar Volume: 7.863671919991166
  • Full Formula: Ba2 Yb2 Al4 Si2 N10 O4
  • Reduced Formula: BaYbAl2SiN5O2
  • Formula Anonymous: ABCD2E2F5
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -169.51963703
  • Final energy per atom: -7.063318209583334
  • 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.