Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228046

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-1228046
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 11
  • Number of elements: 6
  • Element list: ['Ba', 'Fe', 'Cu', 'Pb', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-Fe-O-Pb
  • Density: 7.137628409711413
  • Atomic Density: 0.060112009756031905
  • Unit Cell Volume: 182.9917190365809
  • Molar Volume: 10.01819899956965
  • Full Formula: Ba1 Fe1 Cu1 Pb2 Cl1 O5
  • Reduced Formula: BaFeCuPb2ClO5
  • Formula Anonymous: ABCDE2F5
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -67.86972895
  • Final energy per atom: -6.169975359090909
  • 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.