Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555105

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-555105
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 4
  • Element list: ['Ta', 'Pb', 'O', 'F']
  • Chemical System: F-O-Pb-Ta
  • Density: 7.71745176721087
  • Atomic Density: 0.06525017611396784
  • Unit Cell Volume: 1072.7940393254414
  • Molar Volume: 9.229309587581119
  • Full Formula: Ta9 Pb12 O20 F29
  • Reduced Formula: Ta9Pb12O20F29
  • Formula Anonymous: A9B12C20D29
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -516.9130221300001
  • Final energy per atom: -7.384471744714286
  • 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.