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  1. Third-Parties
  2. MatprojStructure
  3. mp-560036

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-560036
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 6
  • Element list: ['Li', 'Ca', 'Be', 'Si', 'O', 'F']
  • Chemical System: Be-Ca-F-Li-O-Si
  • Density: 2.8738079155762253
  • Atomic Density: 0.091010332609343
  • Unit Cell Volume: 1098.7763381685975
  • Molar Volume: 6.616985772208654
  • Full Formula: Li8 Ca12 Be12 Si12 O48 F8
  • Reduced Formula: Li2Ca3Be3Si3(O6F)2
  • Formula Anonymous: A2B2C3D3E3F12
  • Spacegroup Number: 199
  • Spacegroup Symbol: I2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -736.94982926
  • Final energy per atom: -7.3694982926
  • 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.