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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214670

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-1214670
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 6
  • Element list: ['Ca', 'Be', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Be-Ca-H-O-Si
  • Density: 2.6382920357775306
  • Atomic Density: 0.07985983752875915
  • Unit Cell Volume: 1177.0622494210395
  • Molar Volume: 7.540887818399711
  • Full Formula: Ca8 Be4 Al4 Si18 H4 O56
  • Reduced Formula: Ca4Be2Al2Si9(HO14)2
  • Formula Anonymous: A2B2C2D4E9F28
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -738.44540641
  • Final energy per atom: -7.855802195851064
  • 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.