Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200892

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-1200892
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Ba', 'Sm', 'Sc', 'O']
  • Chemical System: Ba-O-Sc-Sm
  • Density: 6.162262932732492
  • Atomic Density: 0.0695862114008944
  • Unit Cell Volume: 689.7918284912269
  • Molar Volume: 8.65421559639989
  • Full Formula: Ba4 Sm8 Sc8 O28
  • Reduced Formula: BaSm2Sc2O7
  • Formula Anonymous: AB2C2D7
  • Spacegroup Number: 136
  • Spacegroup Symbol: P4_2/mnm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -415.92883462
  • Final energy per atom: -8.665184054583333
  • 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.