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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227445

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-1227445
  • 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: 13
  • Number of elements: 6
  • Element list: ['Ba', 'Sr', 'Nd', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Cu-Nd-O-Sr-Tl
  • Density: 7.015012059874296
  • Atomic Density: 0.06757930787291952
  • Unit Cell Volume: 192.36657505350655
  • Molar Volume: 8.911219942240933
  • Full Formula: Ba1 Sr1 Nd1 Tl1 Cu2 O7
  • Reduced Formula: BaSrNdTlCu2O7
  • Formula Anonymous: ABCDE2F7
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -82.18422973999999
  • Final energy per atom: -6.321863826153845
  • 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.