Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-15073

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-15073
  • 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: 22
  • Number of elements: 5
  • Element list: ['Ba', 'Sm', 'C', 'O', 'F']
  • Chemical System: Ba-C-F-O-Sm
  • Density: 4.969241989207172
  • Atomic Density: 0.07714500844373919
  • Unit Cell Volume: 285.1772323810724
  • Molar Volume: 7.806261067936581
  • Full Formula: Ba2 Sm2 C4 O12 F2
  • Reduced Formula: BaSmC2O6F
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -177.33223184000002
  • Final energy per atom: -8.060555992727274
  • 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.