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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214757

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-1214757
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 6
  • Element list: ['Ba', 'Ca', 'Sm', 'Ti', 'Cu', 'O']
  • Chemical System: Ba-Ca-Cu-O-Sm-Ti
  • Density: 5.873494735674464
  • Atomic Density: 0.07646845347912841
  • Unit Cell Volume: 313.8549154332074
  • Molar Volume: 7.875326995652799
  • Full Formula: Ba2 Ca1 Sm2 Ti3 Cu2 O14
  • Reduced Formula: Ba2CaSm2Ti3(CuO7)2
  • Formula Anonymous: AB2C2D2E3F14
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -190.89413596
  • Final energy per atom: -7.953922331666667
  • 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.