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  1. Third-Parties
  2. MatprojStructure
  3. mp-554719

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-554719
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Mg', 'B', 'H', 'O']
  • Chemical System: B-H-Mg-O
  • Density: 2.630021272511821
  • Atomic Density: 0.11266917479023138
  • Unit Cell Volume: 230.7640936254931
  • Molar Volume: 5.3449763621789925
  • Full Formula: Mg6 B2 H6 O12
  • Reduced Formula: Mg3B(HO2)3
  • Formula Anonymous: AB3C3D6
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -165.93317085
  • Final energy per atom: -6.382045032692308
  • 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.