Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227580

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-1227580
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'Yb', 'O']
  • Chemical System: Ba-O-Sr-Yb
  • Density: 8.167152096140986
  • Atomic Density: 0.06588564770756553
  • Unit Cell Volume: 424.9787468779003
  • Molar Volume: 9.140292263239735
  • Full Formula: Ba2 Sr2 Yb8 O16
  • Reduced Formula: BaSrYb4O8
  • Formula Anonymous: ABC4D8
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -177.80342671999998
  • Final energy per atom: -6.350122382857142
  • 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.