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  1. Third-Parties
  2. MatprojStructure
  3. mp-624909

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-624909
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 5
  • Element list: ['La', 'Nb', 'Cu', 'Br', 'O']
  • Chemical System: Br-Cu-La-Nb-O
  • Density: 5.23465554653871
  • Atomic Density: 0.0652032823384755
  • Unit Cell Volume: 184.03981470912817
  • Molar Volume: 9.235947246855735
  • Full Formula: La1 Nb2 Cu1 Br1 O7
  • Reduced Formula: LaNb2CuBrO7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -98.7855909
  • Final energy per atom: -8.232132575
  • 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.