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  1. Third-Parties
  2. MatprojStructure
  3. mp-619126

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-619126
  • 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: 10
  • Number of elements: 5
  • Element list: ['Ba', 'Tl', 'Cu', 'Hg', 'O']
  • Chemical System: Ba-Cu-Hg-O-Tl
  • Density: 7.431786852430245
  • Atomic Density: 0.054369389346431415
  • Unit Cell Volume: 183.9270243828177
  • Molar Volume: 11.076344304012803
  • Full Formula: Ba2 Tl1 Cu1 Hg1 O5
  • Reduced Formula: Ba2TlCuHgO5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -52.4976599
  • Final energy per atom: -5.24976599
  • 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.