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  1. Third-Parties
  2. MatprojStructure
  3. mp-699464

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-699464
  • 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: 5
  • Element list: ['Ca', 'Be', 'Si', 'H', 'O']
  • Chemical System: Be-Ca-H-O-Si
  • Density: 2.8345478122691543
  • Atomic Density: 0.09016081220401476
  • Unit Cell Volume: 976.0337983743392
  • Molar Volume: 6.679332864008783
  • Full Formula: Ca12 Be8 Si12 H8 O48
  • Reduced Formula: Ca3Be2Si3(HO6)2
  • Formula Anonymous: A2B2C3D3E12
  • Spacegroup Number: 86
  • Spacegroup Symbol: P4_2/n
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -655.8064216
  • Final energy per atom: -7.4523457
  • 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.