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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228402

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-1228402
  • 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: 13
  • Number of elements: 5
  • Element list: ['Ba', 'Nd', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Cu-Nd-O-Tl
  • Density: 7.166137240556236
  • Atomic Density: 0.06505597597348928
  • Unit Cell Volume: 199.82791443014523
  • Molar Volume: 9.256860219042846
  • Full Formula: Ba2 Nd1 Tl1 Cu2 O7
  • Reduced Formula: Ba2NdTlCu2O7
  • Formula Anonymous: ABC2D2E7
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -82.15722334
  • Final energy per atom: -6.319786410769231
  • 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.