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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147772

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-1147772
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 5
  • Element list: ['Ba', 'Na', 'Cu', 'Br', 'O']
  • Chemical System: Ba-Br-Cu-Na-O
  • Density: 4.775916113707821
  • Atomic Density: 0.05139521452359906
  • Unit Cell Volume: 116.7423865357151
  • Molar Volume: 11.717318072940083
  • Full Formula: Ba1 Na1 Cu1 Br1 O2
  • Reduced Formula: BaNaCuBrO2
  • Formula Anonymous: ABCDE2
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -30.06467518
  • Final energy per atom: -5.010779196666666
  • 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.