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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227794

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-1227794
  • 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: 17
  • Number of elements: 6
  • Element list: ['Ba', 'Sr', 'Ca', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Ca-Cu-O-Sr-Tl
  • Density: 6.0313060499690465
  • Atomic Density: 0.07314886068843932
  • Unit Cell Volume: 232.40279944218918
  • Molar Volume: 8.23271983093478
  • Full Formula: Ba1 Sr1 Ca2 Tl1 Cu3 O9
  • Reduced Formula: BaSrCa2Tl(CuO3)3
  • Formula Anonymous: ABCD2E3F9
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -101.61224067
  • Final energy per atom: -5.977190627647059
  • 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.