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  1. Third-Parties
  2. MatprojStructure
  3. mp-680327

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-680327
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['K', 'Ta', 'F']
  • Chemical System: F-K-Ta
  • Density: 4.8690395181384405
  • Atomic Density: 0.057286778320724326
  • Unit Cell Volume: 1536.131068626785
  • Molar Volume: 10.512269910317862
  • Full Formula: K12 Ta16 F60
  • Reduced Formula: K3Ta4F15
  • Formula Anonymous: A3B4C15
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -581.15923114
  • Final energy per atom: -6.604082172045454
  • 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.