Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1194748

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-1194748
  • 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: 110
  • Number of elements: 5
  • Element list: ['Ba', 'Zn', 'B', 'Pb', 'O']
  • Chemical System: B-Ba-O-Pb-Zn
  • Density: 4.3969324687593945
  • Atomic Density: 0.07776782526965728
  • Unit Cell Volume: 1414.4667106040158
  • Molar Volume: 7.743743301446879
  • Full Formula: Ba8 Zn8 B28 Pb4 O62
  • Reduced Formula: Ba4Zn4B14Pb2O31
  • Formula Anonymous: A2B4C4D14E31
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -836.46116909
  • Final energy per atom: -7.6041924462727275
  • 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.