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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147663

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-1147663
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 5
  • Element list: ['Ca', 'Nb', 'Cu', 'Br', 'O']
  • Chemical System: Br-Ca-Cu-Nb-O
  • Density: 4.4108519264071
  • Atomic Density: 0.06622253131535301
  • Unit Cell Volume: 181.20720790414612
  • Molar Volume: 9.093794272711271
  • Full Formula: Ca1 Nb2 Cu1 Br1 O7
  • Reduced Formula: CaNb2CuBrO7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -92.45909775
  • Final energy per atom: -7.7049248125
  • 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.