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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214066

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-1214066
  • 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: 54
  • Number of elements: 4
  • Element list: ['Ca', 'Hf', 'Ag', 'F']
  • Chemical System: Ag-Ca-F-Hf
  • Density: 4.5048731511962306
  • Atomic Density: 0.06405392877878052
  • Unit Cell Volume: 843.0396234787843
  • Molar Volume: 9.401672738604889
  • Full Formula: Ca6 Hf6 Ag2 F40
  • Reduced Formula: Ca3Hf3AgF20
  • Formula Anonymous: AB3C3D20
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -365.27361515
  • Final energy per atom: -6.764326206481481
  • 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.