Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228449

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-1228449
  • 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: 16
  • Number of elements: 6
  • Element list: ['Ba', 'Ta', 'Cu', 'Pb', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-O-Pb-Ta
  • Density: 7.558488836576303
  • Atomic Density: 0.06275451378373978
  • Unit Cell Volume: 254.96173956726176
  • Molar Volume: 9.596346775553199
  • Full Formula: Ba2 Ta1 Cu2 Pb2 Cl1 O8
  • Reduced Formula: Ba2TaCu2Pb2ClO8
  • Formula Anonymous: ABC2D2E2F8
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -108.8304455
  • Final energy per atom: -6.80190284375
  • 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.