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  1. Third-Parties
  2. MatprojStructure
  3. mp-684853

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-684853
  • 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: 25
  • Number of elements: 6
  • Element list: ['Ba', 'Yb', 'Al', 'Si', 'N', 'O']
  • Chemical System: Al-Ba-N-O-Si-Yb
  • Density: 4.72744487906436
  • Atomic Density: 0.06998491462731418
  • Unit Cell Volume: 357.2198399202281
  • Molar Volume: 8.604912633057124
  • Full Formula: Ba2 Yb2 Al4 Si3 N10 O4
  • Reduced Formula: Ba2Yb2Al4Si3(N5O2)2
  • Formula Anonymous: A2B2C3D4E4F10
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -173.58254246
  • Final energy per atom: -6.943301698400001
  • 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.