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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193369

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-1193369
  • 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: 28
  • Number of elements: 6
  • Element list: ['Ti', 'Pb', 'Se', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-O-Pb-Se-Ti
  • Density: 5.547142021013283
  • Atomic Density: 0.059453222245696546
  • Unit Cell Volume: 470.9584937934419
  • Molar Volume: 10.12920836336319
  • Full Formula: Ti2 Pb4 Se4 Cl2 O14 F2
  • Reduced Formula: TiPb2Se2ClO7F
  • Formula Anonymous: ABCD2E2F7
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -177.46045054
  • Final energy per atom: -6.337873233571429
  • 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.